N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide

C26H24FN3O3S2 — CID 167297891

IUPACN-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide
SMILESN#Cc1c(NC(=O)Cc2ccc3c(c2)CCS3(=O)=O)sc2c1CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C26H24FN3O3S2/c27-20-3-1-2-18(13-20)16-30-9-6-21-22(15-28)26(34-23(21)7-10-30)29-25(31)14-17-4-5-24-19(12-17)8-11-35(24,32)33/h1-5,12-13H,6-11,14,16H2,(H,29,31)
InChIKeyPROCMFDCKFYSRJ-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.87
Rot. Bonds5

About N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide

N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide (PubChem CID 167297891) has the molecular formula C26H24FN3O3S2 and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide
PubChem CID167297891
Molecular FormulaC26H24FN3O3S2
Molecular Weight509.63 g/mol
Exact Mass509.12
IUPAC NameN-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide
SMILESN#Cc1c(NC(=O)Cc2ccc3c(c2)CCS3(=O)=O)sc2c1CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C26H24FN3O3S2/c27-20-3-1-2-18(13-20)16-30-9-6-21-22(15-28)26(34-23(21)7-10-30)29-25(31)14-17-4-5-24-19(12-17)8-11-35(24,32)33/h1-5,12-13H,6-11,14,16H2,(H,29,31)
InChIKeyPROCMFDCKFYSRJ-UHFFFAOYSA-N
XLogP3.87
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide with MolForge

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Related Compounds

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
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(3-cyano-4-methylsulfanylphenyl)acetamide
CID 167297861
2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
CID 146279856
N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 167297884
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
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-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 16799567
N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide
CID 167297886
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-thiophen-2-ylacetamide
CID 30515949

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide?
The IUPAC name of N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide (CID 167297891) is N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide.
What is the SMILES notation for N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide?
The canonical SMILES for N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide is N#Cc1c(NC(=O)Cc2ccc3c(c2)CCS3(=O)=O)sc2c1CCN(Cc1cccc(F)c1)CC2.
What is the InChIKey of N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide?
The InChIKey is PROCMFDCKFYSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S2/c27-20-3-1-2-18(13-20)16-30-9-6-21-22(15-28)26(34-23(21)7-10-30)29-25(31)14-17-4-5-24-19(12-17)8-11-35(24,32)33/h1-5,12-13H,6-11,14,16H2,(H,29,31).
What are the key properties of N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide?
N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide has a molecular weight of 509.63 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide is sourced from PubChem (CID 167297891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).