(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H22N2O4S3 — CID 40999787

IUPAC(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C19H22N2O4S3/c1-11-4-5-13-15(9-11)27-19(21-17(22)14-3-2-7-26-14)16(13)18(23)20-12-6-8-28(24,25)10-12/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,20,23)(H,21,22)/t11-,12+/m1/s1
InChIKeyNFZLVMZFCAHHET-NEPJUHHUSA-N
MW438.60 g/mol
LogP3.10
Rot. Bonds4

About (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40999787) has the molecular formula C19H22N2O4S3 and a molecular weight of 438.60 g/mol. Its IUPAC name is (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40999787
Molecular FormulaC19H22N2O4S3
Molecular Weight438.60 g/mol
Exact Mass438.07
IUPAC Name(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C19H22N2O4S3/c1-11-4-5-13-15(9-11)27-19(21-17(22)14-3-2-7-26-14)16(13)18(23)20-12-6-8-28(24,25)10-12/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,20,23)(H,21,22)/t11-,12+/m1/s1
InChIKeyNFZLVMZFCAHHET-NEPJUHHUSA-N
XLogP3.10
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 899640
methyl N-[(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521718
N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3764371
(6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6594190
N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 6554459
3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 18817746
(6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1350850
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817612
(6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27350110
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832
5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 40850130
2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817631

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40999787) is (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NFZLVMZFCAHHET-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H22N2O4S3/c1-11-4-5-13-15(9-11)27-19(21-17(22)14-3-2-7-26-14)16(13)18(23)20-12-6-8-28(24,25)10-12/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,20,23)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40999787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).