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

C22H26N2O5S2 — CID 5005445

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(OCC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)c1
InChIInChI=1S/C22H26N2O5S2/c1-14-5-4-6-16(11-14)29-12-19(25)24-22-20(17-7-2-3-8-18(17)30-22)21(26)23-15-9-10-31(27,28)13-15/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeySOSUPIPCBVUAQY-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.87
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5005445) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5005445
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(OCC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)c1
InChIInChI=1S/C22H26N2O5S2/c1-14-5-4-6-16(11-14)29-12-19(25)24-22-20(17-7-2-3-8-18(17)30-22)21(26)23-15-9-10-31(27,28)13-15/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeySOSUPIPCBVUAQY-UHFFFAOYSA-N
XLogP2.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153558
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41034840
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042726
N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2924144
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042675
2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923468
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923277
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
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5005445) is N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(OCC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SOSUPIPCBVUAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-14-5-4-6-16(11-14)29-12-19(25)24-22-20(17-7-2-3-8-18(17)30-22)21(26)23-15-9-10-31(27,28)13-15/h4-6,11,15H,2-3,7-10,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5005445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).