(3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide

C21H23NO4S2 — CID 51936953

IUPAC(3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(C(=O)c2c(NC(=O)[C@H]3CCS(=O)(=O)C3)sc3c2CCCC3)c1
InChIInChI=1S/C21H23NO4S2/c1-13-5-4-6-14(11-13)19(23)18-16-7-2-3-8-17(16)27-21(18)22-20(24)15-9-10-28(25,26)12-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyVRWXKYFQIHHDQQ-HNNXBMFYSA-N
MW417.55 g/mol
LogP3.54
Rot. Bonds4

About (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 51936953) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID51936953
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name(3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(C(=O)c2c(NC(=O)[C@H]3CCS(=O)(=O)C3)sc3c2CCCC3)c1
InChIInChI=1S/C21H23NO4S2/c1-13-5-4-6-14(11-13)19(23)18-16-7-2-3-8-17(16)27-21(18)22-20(24)15-9-10-28(25,26)12-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyVRWXKYFQIHHDQQ-HNNXBMFYSA-N
XLogP3.54
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 95568336
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5005445
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
2-[(3-methylbenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2298643
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
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-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
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide (CID 51936953) is (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide is Cc1cccc(C(=O)c2c(NC(=O)[C@H]3CCS(=O)(=O)C3)sc3c2CCCC3)c1.
What is the InChIKey of (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is VRWXKYFQIHHDQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-13-5-4-6-14(11-13)19(23)18-16-7-2-3-8-17(16)27-21(18)22-20(24)15-9-10-28(25,26)12-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 51936953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).