2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H28N2O4S — CID 1281596

IUPAC2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)cc1C
InChIInChI=1S/C23H28N2O4S/c1-14-8-9-16(11-15(14)2)29-13-20(26)25-23-21(18-6-3-7-19(18)30-23)22(27)24-12-17-5-4-10-28-17/h8-9,11,17H,3-7,10,12-13H2,1-2H3,(H,24,27)(H,25,26)/t17-/m0/s1
InChIKeyRQEFXUFWQXZVSR-KRWDZBQOSA-N
MW428.55 g/mol
LogP3.78
Rot. Bonds7

About 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1281596) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1281596
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)cc1C
InChIInChI=1S/C23H28N2O4S/c1-14-8-9-16(11-15(14)2)29-13-20(26)25-23-21(18-6-3-7-19(18)30-23)22(27)24-12-17-5-4-10-28-17/h8-9,11,17H,3-7,10,12-13H2,1-2H3,(H,24,27)(H,25,26)/t17-/m0/s1
InChIKeyRQEFXUFWQXZVSR-KRWDZBQOSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146543
2-[[2-(4-bromophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3284607
2-[(3,4-dimethoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6559363
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202307
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41067800
2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860840
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153458
2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 1281596) is 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)cc1C.
What is the InChIKey of 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is RQEFXUFWQXZVSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14-8-9-16(11-15(14)2)29-13-20(26)25-23-21(18-6-3-7-19(18)30-23)22(27)24-12-17-5-4-10-28-17/h8-9,11,17H,3-7,10,12-13H2,1-2H3,(H,24,27)(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1281596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).