N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

C23H24N2O5S2 — CID 27047172

IUPACN-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CCC4)c(C)c2c1
InChIInChI=1S/C23H24N2O5S2/c1-12-6-7-17-16(10-12)13(2)20(30-17)22(27)25-23-19(15-4-3-5-18(15)31-23)21(26)24-14-8-9-32(28,29)11-14/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,24,26)(H,25,27)/t14-/m0/s1
InChIKeyVMFAHWWBBIYJBW-AWEZNQCLSA-N
MW472.59 g/mol
LogP3.77
Rot. Bonds4

About N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 27047172) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
PubChem CID27047172
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC NameN-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CCC4)c(C)c2c1
InChIInChI=1S/C23H24N2O5S2/c1-12-6-7-17-16(10-12)13(2)20(30-17)22(27)25-23-19(15-4-3-5-18(15)31-23)21(26)24-14-8-9-32(28,29)11-14/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,24,26)(H,25,27)/t14-/m0/s1
InChIKeyVMFAHWWBBIYJBW-AWEZNQCLSA-N
XLogP3.77
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 6554459
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
3,5-dimethyl-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1304313
2-benzamido-N-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012685
2-benzamido-N-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042694
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923277
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042675
2-[(2-chlorobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35043981
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109
N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5005445
2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923468

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 27047172) is N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CCC4)c(C)c2c1.
What is the InChIKey of N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is VMFAHWWBBIYJBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-12-6-7-17-16(10-12)13(2)20(30-17)22(27)25-23-19(15-4-3-5-18(15)31-23)21(26)24-14-8-9-32(28,29)11-14/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,24,26)(H,25,27)/t14-/m0/s1.
What are the key properties of N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 27047172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).