methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C31H36N4O5S3 — CID 43993852

IUPACmethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C31H36N4O5S3/c1-4-6-17-35(18-7-5-2)43(38,39)22-14-12-21(13-15-22)28(36)33-30-27(29-32-24-10-8-9-11-25(24)41-29)23-16-19-34(31(37)40-3)20-26(23)42-30/h8-15H,4-7,16-20H2,1-3H3,(H,33,36)
InChIKeyODEBAQMGGSFCRW-UHFFFAOYSA-N
MW640.85 g/mol
LogP6.99
Rot. Bonds11

About methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993852) has the molecular formula C31H36N4O5S3 and a molecular weight of 640.85 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993852
Molecular FormulaC31H36N4O5S3
Molecular Weight640.85 g/mol
Exact Mass640.18
IUPAC Namemethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C31H36N4O5S3/c1-4-6-17-35(18-7-5-2)43(38,39)22-14-12-21(13-15-22)28(36)33-30-27(29-32-24-10-8-9-11-25(24)41-29)23-16-19-34(31(37)40-3)20-26(23)42-30/h8-15H,4-7,16-20H2,1-3H3,(H,33,36)
InChIKeyODEBAQMGGSFCRW-UHFFFAOYSA-N
XLogP6.99
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993812
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993839
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 4195989
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43981161
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4049083
N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4129352
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 2329873
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993897
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide
CID 5192616
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid
CID 18553422
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 16806407
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993829

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993852) is methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(=O)OC)C3)cc1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ODEBAQMGGSFCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S3/c1-4-6-17-35(18-7-5-2)43(38,39)22-14-12-21(13-15-22)28(36)33-30-27(29-32-24-10-8-9-11-25(24)41-29)23-16-19-34(31(37)40-3)20-26(23)42-30/h8-15H,4-7,16-20H2,1-3H3,(H,33,36).
What are the key properties of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 640.85 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).