N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H26N2O4S2 — CID 2923277

IUPACN-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1
InChIInChI=1S/C23H26N2O4S2/c1-15-6-8-16(9-7-15)10-11-20(26)25-23-21(18-4-2-3-5-19(18)30-23)22(27)24-17-12-13-31(28,29)14-17/h6-11,17H,2-5,12-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyIDHQZRYYHBNUIV-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.50
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2923277) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2923277
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1
InChIInChI=1S/C23H26N2O4S2/c1-15-6-8-16(9-7-15)10-11-20(26)25-23-21(18-4-2-3-5-19(18)30-23)22(27)24-17-12-13-31(28,29)14-17/h6-11,17H,2-5,12-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyIDHQZRYYHBNUIV-UHFFFAOYSA-N
XLogP3.50
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3493221
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
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-(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-[3-(4-methylphenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333012
N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5005445
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109
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
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-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2923277) is N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IDHQZRYYHBNUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-15-6-8-16(9-7-15)10-11-20(26)25-23-21(18-4-2-3-5-19(18)30-23)22(27)24-17-12-13-31(28,29)14-17/h6-11,17H,2-5,12-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2923277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).