[5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid

C17H14ClN3O3S — CID 155060106

IUPAC[5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid
SMILESCc1c(C(C)C#N)sc2c(N(Cc3ccco3)C(=O)O)cc(Cl)nc12
InChIInChI=1S/C17H14ClN3O3S/c1-9(7-19)15-10(2)14-16(25-15)12(6-13(18)20-14)21(17(22)23)8-11-4-3-5-24-11/h3-6,9H,8H2,1-2H3,(H,22,23)
InChIKeyNWOITDLKDREGEG-UHFFFAOYSA-N
MW375.84 g/mol
LogP5.16
Rot. Bonds4

About [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid

[5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid (PubChem CID 155060106) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid
PubChem CID155060106
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name[5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid
SMILESCc1c(C(C)C#N)sc2c(N(Cc3ccco3)C(=O)O)cc(Cl)nc12
InChIInChI=1S/C17H14ClN3O3S/c1-9(7-19)15-10(2)14-16(25-15)12(6-13(18)20-14)21(17(22)23)8-11-4-3-5-24-11/h3-6,9H,8H2,1-2H3,(H,22,23)
InChIKeyNWOITDLKDREGEG-UHFFFAOYSA-N
XLogP5.16
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.84
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
CID 154681235
1-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]ethanol
CID 155059859
tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755980
2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propan-1-ol
CID 162391078
2-[(1S)-1-amino-2-methylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390808
2-[(2S)-2-aminopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;tert-butyl N-[5-chloro-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[5-chloro-3-methyl-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tris(carbon dioxide)
CID 165058916
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 30710783
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-propan-2-ylsulfonylbenzamide
CID 30714093
tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755963
tert-butyl N-[5-chloro-2-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 162391095
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 41363044
tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 167048907

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid?
The IUPAC name of [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid (CID 155060106) is [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid.
What is the SMILES notation for [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid?
The canonical SMILES for [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid is Cc1c(C(C)C#N)sc2c(N(Cc3ccco3)C(=O)O)cc(Cl)nc12.
What is the InChIKey of [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid?
The InChIKey is NWOITDLKDREGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-9(7-19)15-10(2)14-16(25-15)12(6-13(18)20-14)21(17(22)23)8-11-4-3-5-24-11/h3-6,9H,8H2,1-2H3,(H,22,23).
What are the key properties of [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid?
[5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid has a molecular weight of 375.84 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(1-cyanoethyl)-3-methylthieno[3,2-b]pyridin-7-yl]-(furan-2-ylmethyl)carbamic acid is sourced from PubChem (CID 155060106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).