2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C24H24ClN3S2 — CID 170644789

IUPAC2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1-c1ccccc1
InChIInChI=1S/C24H24ClN3S2/c25-20-13-19(27-14-16-9-6-12-29-16)24-22(28-20)21(15-7-2-1-3-8-15)23(30-24)17-10-4-5-11-18(17)26/h1-3,6-9,12-13,17-18H,4-5,10-11,14,26H2,(H,27,28)/t17-,18-/m0/s1
InChIKeyPWYIIRSVTGUAIV-ROUUACIJSA-N
MW454.06 g/mol
LogP7.28
Rot. Bonds5

About 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644789) has the molecular formula C24H24ClN3S2 and a molecular weight of 454.06 g/mol. Its IUPAC name is 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170644789
Molecular FormulaC24H24ClN3S2
Molecular Weight454.06 g/mol
Exact Mass453.11
IUPAC Name2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1-c1ccccc1
InChIInChI=1S/C24H24ClN3S2/c25-20-13-19(27-14-16-9-6-12-29-16)24-22(28-20)21(15-7-2-1-3-8-15)23(30-24)17-10-4-5-11-18(17)26/h1-3,6-9,12-13,17-18H,4-5,10-11,14,26H2,(H,27,28)/t17-,18-/m0/s1
InChIKeyPWYIIRSVTGUAIV-ROUUACIJSA-N
XLogP7.28
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.06
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643905
2-[(1R,2S)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644511
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644885
2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644658
2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643902
2-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-prop-1-ynyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175972039
2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644087
5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643758
(1R,2R,3S)-2-amino-3-[3,5-dichloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexan-1-ol
CID 170644733
2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644022
2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644709
2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine
CID 170644439

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644789) is 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@H]1CCCC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1-c1ccccc1.
What is the InChIKey of 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is PWYIIRSVTGUAIV-ROUUACIJSA-N. The full InChI is InChI=1S/C24H24ClN3S2/c25-20-13-19(27-14-16-9-6-12-29-16)24-22(28-20)21(15-7-2-1-3-8-15)23(30-24)17-10-4-5-11-18(17)26/h1-3,6-9,12-13,17-18H,4-5,10-11,14,26H2,(H,27,28)/t17-,18-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 454.06 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).