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

C16H22N2O4S2 — CID 7222773

IUPAC(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2C(N)=O)C1
InChIInChI=1S/C16H22N2O4S2/c1-9-2-3-11-12(6-9)23-16(14(11)15(17)20)18-13(19)7-10-4-5-24(21,22)8-10/h9-10H,2-8H2,1H3,(H2,17,20)(H,18,19)/t9-,10+/m0/s1
InChIKeyHRXOFISPFTVCKS-VHSXEESVSA-N
MW370.50 g/mol
LogP1.74
Rot. Bonds4

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

(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7222773) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7222773
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2C(N)=O)C1
InChIInChI=1S/C16H22N2O4S2/c1-9-2-3-11-12(6-9)23-16(14(11)15(17)20)18-13(19)7-10-4-5-24(21,22)8-10/h9-10H,2-8H2,1H3,(H2,17,20)(H,18,19)/t9-,10+/m0/s1
InChIKeyHRXOFISPFTVCKS-VHSXEESVSA-N
XLogP1.74
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7222808
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735927
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93206197
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7222727
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7222773) is (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HRXOFISPFTVCKS-VHSXEESVSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-9-2-3-11-12(6-9)23-16(14(11)15(17)20)18-13(19)7-10-4-5-24(21,22)8-10/h9-10H,2-8H2,1H3,(H2,17,20)(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7222773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).