2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C24H22N4O3S2 — CID 4680518

IUPAC2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc32)cc1
InChIInChI=1S/C24H22N4O3S2/c1-31-15-11-9-14(10-12-15)28-18-7-3-2-6-17(18)26-24(28)32-13-20(29)27-23-21(22(25)30)16-5-4-8-19(16)33-23/h2-3,6-7,9-12H,4-5,8,13H2,1H3,(H2,25,30)(H,27,29)
InChIKeyKSHURGYETIVMEM-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.41
Rot. Bonds7

About 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4680518) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4680518
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc32)cc1
InChIInChI=1S/C24H22N4O3S2/c1-31-15-11-9-14(10-12-15)28-18-7-3-2-6-17(18)26-24(28)32-13-20(29)27-23-21(22(25)30)16-5-4-8-19(16)33-23/h2-3,6-7,9-12H,4-5,8,13H2,1H3,(H2,25,30)(H,27,29)
InChIKeyKSHURGYETIVMEM-UHFFFAOYSA-N
XLogP4.41
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2494725
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18097490
2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2124800
2-[[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3887478
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582905
N-(2,6-difluorophenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 16538555
2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16542455
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
ethyl 2-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5101255
ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3437543
2-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3180978
2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18586174

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4680518) is 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc32)cc1.
What is the InChIKey of 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is KSHURGYETIVMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-31-15-11-9-14(10-12-15)28-18-7-3-2-6-17(18)26-24(28)32-13-20(29)27-23-21(22(25)30)16-5-4-8-19(16)33-23/h2-3,6-7,9-12H,4-5,8,13H2,1H3,(H2,25,30)(H,27,29).
What are the key properties of 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4680518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).