2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide

C24H29N3O2S — CID 58840746

IUPAC2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc3c(N[C@H]4CCCC[C@@H]4O)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C24H29N3O2S/c1-24(2,3)15-10-8-14(9-11-15)20-12-16-21(30-20)17(22(25)29)13-26-23(16)27-18-6-4-5-7-19(18)28/h8-13,18-19,28H,4-7H2,1-3H3,(H2,25,29)(H,26,27)/t18-,19-/m0/s1
InChIKeyTWPJWCIALAVTCO-OALUTQOASA-N
MW423.58 g/mol
LogP5.08
Rot. Bonds4

About 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide

2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 58840746) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID58840746
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc3c(N[C@H]4CCCC[C@@H]4O)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C24H29N3O2S/c1-24(2,3)15-10-8-14(9-11-15)20-12-16-21(30-20)17(22(25)29)13-26-23(16)27-18-6-4-5-7-19(18)28/h8-13,18-19,28H,4-7H2,1-3H3,(H2,25,29)(H,26,27)/t18-,19-/m0/s1
InChIKeyTWPJWCIALAVTCO-OALUTQOASA-N
XLogP5.08
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide (CID 58840746) is 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide is CC(C)(C)c1ccc(-c2cc3c(N[C@H]4CCCC[C@@H]4O)ncc(C(N)=O)c3s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is TWPJWCIALAVTCO-OALUTQOASA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-24(2,3)15-10-8-14(9-11-15)20-12-16-21(30-20)17(22(25)29)13-26-23(16)27-18-6-4-5-7-19(18)28/h8-13,18-19,28H,4-7H2,1-3H3,(H2,25,29)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide?
2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[[(1S,2S)-2-hydroxycyclohexyl]amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 58840746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).