2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid

C20H22ClN3O3S2 — CID 175971942

IUPAC2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
SMILESC=Cc1c([C@H]2CCOC[C@@H]2N)sc2c(NCc3cccs3)cc(Cl)nc12.O=CO
InChIInChI=1S/C19H20ClN3OS2.CH2O2/c1-2-12-17-19(26-18(12)13-5-6-24-10-14(13)21)15(8-16(20)23-17)22-9-11-4-3-7-25-11;2-1-3/h2-4,7-8,13-14H,1,5-6,9-10,21H2,(H,22,23);1H,(H,2,3)/t13-,14-;/m0./s1
InChIKeyNKQWAGXELJWZJZ-IODNYQNNSA-N
MW452.00 g/mol
LogP4.80
Rot. Bonds5

About 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid

2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid (PubChem CID 175971942) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
PubChem CID175971942
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
SMILESC=Cc1c([C@H]2CCOC[C@@H]2N)sc2c(NCc3cccs3)cc(Cl)nc12.O=CO
InChIInChI=1S/C19H20ClN3OS2.CH2O2/c1-2-12-17-19(26-18(12)13-5-6-24-10-14(13)21)15(8-16(20)23-17)22-9-11-4-3-7-25-11;2-1-3/h2-4,7-8,13-14H,1,5-6,9-10,21H2,(H,22,23);1H,(H,2,3)/t13-,14-;/m0./s1
InChIKeyNKQWAGXELJWZJZ-IODNYQNNSA-N
XLogP4.80
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-aminocyclohexyl]-5-chloro-3-prop-1-ynyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175972039
6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
CID 175971944
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644885
2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175971932
2-[(1S,2S)-2-aminocyclohexyl]-5-chloro-3-phenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644789
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-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643905
2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644087
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?
The IUPAC name of 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid (CID 175971942) is 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid.
What is the SMILES notation for 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?
The canonical SMILES for 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid is C=Cc1c([C@H]2CCOC[C@@H]2N)sc2c(NCc3cccs3)cc(Cl)nc12.O=CO.
What is the InChIKey of 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?
The InChIKey is NKQWAGXELJWZJZ-IODNYQNNSA-N. The full InChI is InChI=1S/C19H20ClN3OS2.CH2O2/c1-2-12-17-19(26-18(12)13-5-6-24-10-14(13)21)15(8-16(20)23-17)22-9-11-4-3-7-25-11;2-1-3/h2-4,7-8,13-14H,1,5-6,9-10,21H2,(H,22,23);1H,(H,2,3)/t13-,14-;/m0./s1.
What are the key properties of 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?
2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid has a molecular weight of 452.00 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid is sourced from PubChem (CID 175971942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).