2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C18H18ClN3S2 — CID 170643799

IUPAC2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CC=CC[C@@H]1c1cc2nc(Cl)cc(NCc3cccs3)c2s1
InChIInChI=1S/C18H18ClN3S2/c19-17-9-14(21-10-11-4-3-7-23-11)18-15(22-17)8-16(24-18)12-5-1-2-6-13(12)20/h1-4,7-9,12-13H,5-6,10,20H2,(H,21,22)/t12-,13-/m0/s1
InChIKeySOZKXJWXMRTNSW-STQMWFEESA-N
MW375.95 g/mol
LogP5.38
Rot. Bonds4

About 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170643799) has the molecular formula C18H18ClN3S2 and a molecular weight of 375.95 g/mol. Its IUPAC name is 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170643799
Molecular FormulaC18H18ClN3S2
Molecular Weight375.95 g/mol
Exact Mass375.06
IUPAC Name2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CC=CC[C@@H]1c1cc2nc(Cl)cc(NCc3cccs3)c2s1
InChIInChI=1S/C18H18ClN3S2/c19-17-9-14(21-10-11-4-3-7-23-11)18-15(22-17)8-16(24-18)12-5-1-2-6-13(12)20/h1-4,7-9,12-13H,5-6,10,20H2,(H,21,22)/t12-,13-/m0/s1
InChIKeySOZKXJWXMRTNSW-STQMWFEESA-N
XLogP5.38
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.95
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol
CID 170644958
5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643760
(1R,5S,6R)-6-amino-5-[3,5-dichloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
CID 170644390
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-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643902
(1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
CID 170644600
2-[(1S,5R,6S)-6-amino-5-methylcyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644833
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2,7-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170643685
2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644658
2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644789

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170643799) is 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@H]1CC=CC[C@@H]1c1cc2nc(Cl)cc(NCc3cccs3)c2s1.
What is the InChIKey of 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is SOZKXJWXMRTNSW-STQMWFEESA-N. The full InChI is InChI=1S/C18H18ClN3S2/c19-17-9-14(21-10-11-4-3-7-23-11)18-15(22-17)8-16(24-18)12-5-1-2-6-13(12)20/h1-4,7-9,12-13H,5-6,10,20H2,(H,21,22)/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 375.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170643799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).