(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H30N2O2S — CID 6547796

IUPAC(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C24H30N2O2S/c1-4-24(2,3)15-10-11-16-19(12-15)29-23(20(16)21(25)27)26-22(28)18-13-17(18)14-8-6-5-7-9-14/h5-9,15,17-18H,4,10-13H2,1-3H3,(H2,25,27)(H,26,28)/t15-,17+,18-/m1/s1
InChIKeyKQARDHCXFOGAFT-BPQIPLTHSA-N
MW410.58 g/mol
LogP5.13
Rot. Bonds6

About (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6547796) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6547796
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C24H30N2O2S/c1-4-24(2,3)15-10-11-16-19(12-15)29-23(20(16)21(25)27)26-22(28)18-13-17(18)14-8-6-5-7-9-14/h5-9,15,17-18H,4,10-13H2,1-3H3,(H2,25,27)(H,26,28)/t15-,17+,18-/m1/s1
InChIKeyKQARDHCXFOGAFT-BPQIPLTHSA-N
XLogP5.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6S)-6-(2-methylbutan-2-yl)-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11895298
(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7306292
6-ethyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5233752
6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17378821
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
(6R)-6-methyl-2-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7118600
6-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862578
trans-(1S,2S)-2-[[(6S)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11894872
(1S,6R)-6-[[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11894838
N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40571332
2-(2,2-dimethylpropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309270
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6547796) is (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1.
What is the InChIKey of (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KQARDHCXFOGAFT-BPQIPLTHSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-4-24(2,3)15-10-11-16-19(12-15)29-23(20(16)21(25)27)26-22(28)18-13-17(18)14-8-6-5-7-9-14/h5-9,15,17-18H,4,10-13H2,1-3H3,(H2,25,27)(H,26,28)/t15-,17+,18-/m1/s1.
What are the key properties of (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6547796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).