(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H36N3O3S+ — CID 6958737

IUPAC(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C26H35N3O3S/c1-26(2,3)17-11-12-18-21(15-17)33-25(28-22(30)16-29-13-7-8-14-29)23(18)24(31)27-19-9-5-6-10-20(19)32-4/h5-6,9-10,17H,7-8,11-16H2,1-4H3,(H,27,31)(H,28,30)/p+1/t17-/m0/s1
InChIKeyBQULUJPDYJNBND-KRWDZBQOSA-O
MW470.66 g/mol
LogP3.78
Rot. Bonds6

About (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6958737) has the molecular formula C26H36N3O3S+ and a molecular weight of 470.66 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6958737
Molecular FormulaC26H36N3O3S+
Molecular Weight470.66 g/mol
Exact Mass470.25
IUPAC Name(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C26H35N3O3S/c1-26(2,3)17-11-12-18-21(15-17)33-25(28-22(30)16-29-13-7-8-14-29)23(18)24(31)27-19-9-5-6-10-20(19)32-4/h5-6,9-10,17H,7-8,11-16H2,1-4H3,(H,27,31)(H,28,30)/p+1/t17-/m0/s1
InChIKeyBQULUJPDYJNBND-KRWDZBQOSA-O
XLogP3.78
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2193599
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
4-[[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 3455752
methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3528104
6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898915
(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047333
6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16722090
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5075356
methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3739085
4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 6961133
6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4146326

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6958737) is (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CC[C@H](C(C)(C)C)C2.
What is the InChIKey of (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BQULUJPDYJNBND-KRWDZBQOSA-O. The full InChI is InChI=1S/C26H35N3O3S/c1-26(2,3)17-11-12-18-21(15-17)33-25(28-22(30)16-29-13-7-8-14-29)23(18)24(31)27-19-9-5-6-10-20(19)32-4/h5-6,9-10,17H,7-8,11-16H2,1-4H3,(H,27,31)(H,28,30)/p+1/t17-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-N-(2-methoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6958737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).