bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide

C44H53BrN8O6S4 — CID 163711037

IUPACbromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide
SMILESBrCC1CCCC1.N#Cc1c(NC(=O)Cc2ccc(S(N)(=O)=O)cc2)sc2c1CN(CC1CCCC1)CC2.N#Cc1c(NC(=O)Cc2ccc(S(N)(=O)=O)cc2)sc2c1CNCC2
InChIInChI=1S/C22H26N4O3S2.C16H16N4O3S2.C6H11Br/c23-12-18-19-14-26(13-16-3-1-2-4-16)10-9-20(19)30-22(18)25-21(27)11-15-5-7-17(8-6-15)31(24,28)29;17-8-12-13-9-19-6-5-14(13)24-16(12)20-15(21)7-10-1-3-11(4-2-10)25(18,22)23;7-5-6-3-1-2-4-6/h5-8,16H,1-4,9-11,13-14H2,(H,25,27)(H2,24,28,29);1-4,19H,5-7,9H2,(H,20,21)(H2,18,22,23);6H,1-5H2
InChIKeyKJFSKUJKPUZCSW-UHFFFAOYSA-N
MW998.13 g/mol
LogP6.66
Rot. Bonds11

About bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide

bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide (PubChem CID 163711037) has the molecular formula C44H53BrN8O6S4 and a molecular weight of 998.13 g/mol. Its IUPAC name is bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Namebromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide
PubChem CID163711037
Molecular FormulaC44H53BrN8O6S4
Molecular Weight998.13 g/mol
Exact Mass996.22
IUPAC Namebromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide
SMILESBrCC1CCCC1.N#Cc1c(NC(=O)Cc2ccc(S(N)(=O)=O)cc2)sc2c1CN(CC1CCCC1)CC2.N#Cc1c(NC(=O)Cc2ccc(S(N)(=O)=O)cc2)sc2c1CNCC2
InChIInChI=1S/C22H26N4O3S2.C16H16N4O3S2.C6H11Br/c23-12-18-19-14-26(13-16-3-1-2-4-16)10-9-20(19)30-22(18)25-21(27)11-15-5-7-17(8-6-15)31(24,28)29;17-8-12-13-9-19-6-5-14(13)24-16(12)20-15(21)7-10-1-3-11(4-2-10)25(18,22)23;7-5-6-3-1-2-4-6/h5-8,16H,1-4,9-11,13-14H2,(H,25,27)(H2,24,28,29);1-4,19H,5-7,9H2,(H,20,21)(H2,18,22,23);6H,1-5H2
InChIKeyKJFSKUJKPUZCSW-UHFFFAOYSA-N
XLogP6.66
TPSA241.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.13
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

4-[2-[[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]prop-2-enyl]benzenesulfonamide
CID 167297744
N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 156754459
N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(5-sulfamoylthiophen-2-yl)acetamide
CID 162512169
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463
N-[3-cyano-5-[(3,5-difluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 162512170
methyl 2-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
CID 146279833
methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
CID 156754498
N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 163970793
tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid
CID 163484667
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide
CID 146864182

Frequently Asked Questions

What is the IUPAC name of bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide?
The IUPAC name of bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide (CID 163711037) is bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide is BrCC1CCCC1.N#Cc1c(NC(=O)Cc2ccc(S(N)(=O)=O)cc2)sc2c1CN(CC1CCCC1)CC2.N#Cc1c(NC(=O)Cc2ccc(S(N)(=O)=O)cc2)sc2c1CNCC2.
What is the InChIKey of bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide?
The InChIKey is KJFSKUJKPUZCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2.C16H16N4O3S2.C6H11Br/c23-12-18-19-14-26(13-16-3-1-2-4-16)10-9-20(19)30-22(18)25-21(27)11-15-5-7-17(8-6-15)31(24,28)29;17-8-12-13-9-19-6-5-14(13)24-16(12)20-15(21)7-10-1-3-11(4-2-10)25(18,22)23;7-5-6-3-1-2-4-6/h5-8,16H,1-4,9-11,13-14H2,(H,25,27)(H2,24,28,29);1-4,19H,5-7,9H2,(H,20,21)(H2,18,22,23);6H,1-5H2.
What are the key properties of bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide?
bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide has a molecular weight of 998.13 g/mol, XLogP of 6.66, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylcyclopentane;N-[3-cyano-5-(cyclopentylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide;N-(3-cyano-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-2-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 163711037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).