(5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H30N2O4S — CID 52839292

IUPAC(5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cc([C@@H](C#N)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC
InChIInChI=1S/C24H30N2O4S/c1-24(2,3)16-7-8-20-15(9-16)12-21(31-20)23(27)26-17(13-25)14-10-18(28-4)22(30-6)19(11-14)29-5/h10-12,16-17H,7-9H2,1-6H3,(H,26,27)/t16-,17+/m0/s1
InChIKeyZQMQMYJIOUTKKX-DLBZAZTESA-N
MW442.58 g/mol
LogP4.92
Rot. Bonds6

About (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 52839292) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID52839292
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cc([C@@H](C#N)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC
InChIInChI=1S/C24H30N2O4S/c1-24(2,3)16-7-8-20-15(9-16)12-21(31-20)23(27)26-17(13-25)14-10-18(28-4)22(30-6)19(11-14)29-5/h10-12,16-17H,7-9H2,1-6H3,(H,26,27)/t16-,17+/m0/s1
InChIKeyZQMQMYJIOUTKKX-DLBZAZTESA-N
XLogP4.92
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 52839292) is (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1cc([C@@H](C#N)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC.
What is the InChIKey of (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZQMQMYJIOUTKKX-DLBZAZTESA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-24(2,3)16-7-8-20-15(9-16)12-21(31-20)23(27)26-17(13-25)14-10-18(28-4)22(30-6)19(11-14)29-5/h10-12,16-17H,7-9H2,1-6H3,(H,26,27)/t16-,17+/m0/s1.
What are the key properties of (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 52839292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).