2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H26N2O6S2 — CID 2923468

IUPAC2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1OC
InChIInChI=1S/C22H26N2O6S2/c1-29-16-8-7-13(11-17(16)30-2)20(25)24-22-19(15-5-3-4-6-18(15)31-22)21(26)23-14-9-10-32(27,28)12-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyOEKUNQMOVBHIHU-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.81
Rot. Bonds6

About 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2923468) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2923468
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1OC
InChIInChI=1S/C22H26N2O6S2/c1-29-16-8-7-13(11-17(16)30-2)20(25)24-22-19(15-5-3-4-6-18(15)31-22)21(26)23-14-9-10-32(27,28)12-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyOEKUNQMOVBHIHU-UHFFFAOYSA-N
XLogP2.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042675
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034
2-benzamido-N-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042694
2-benzamido-N-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012685
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41034840
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042726
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
N-(1,1-dioxothiolan-3-yl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153558
2-[(2-chlorobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35043981

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2923468) is 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OEKUNQMOVBHIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-29-16-8-7-13(11-17(16)30-2)20(25)24-22-19(15-5-3-4-6-18(15)31-22)21(26)23-14-9-10-32(27,28)12-14/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2923468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).