N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide

C18H16ClIN2OS2 — CID 10278781

IUPACN-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)n1cc(C(=O)NCc2ccc(Cl)cc2)c(=S)c2cc(I)sc21
InChIInChI=1S/C18H16ClIN2OS2/c1-10(2)22-9-14(16(24)13-7-15(20)25-18(13)22)17(23)21-8-11-3-5-12(19)6-4-11/h3-7,9-10H,8H2,1-2H3,(H,21,23)
InChIKeyJBJDWMDYIZXHJK-UHFFFAOYSA-N
MW502.83 g/mol
LogP6.20
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (PubChem CID 10278781) has the molecular formula C18H16ClIN2OS2 and a molecular weight of 502.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
PubChem CID10278781
Molecular FormulaC18H16ClIN2OS2
Molecular Weight502.83 g/mol
Exact Mass501.94
IUPAC NameN-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)n1cc(C(=O)NCc2ccc(Cl)cc2)c(=S)c2cc(I)sc21
InChIInChI=1S/C18H16ClIN2OS2/c1-10(2)22-9-14(16(24)13-7-15(20)25-18(13)22)17(23)21-8-11-3-5-12(19)6-4-11/h3-7,9-10H,8H2,1-2H3,(H,21,23)
InChIKeyJBJDWMDYIZXHJK-UHFFFAOYSA-N
XLogP6.20
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
N-[(4-chlorophenyl)methyl]-2-iodo-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carboxamide
CID 10276372
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-4-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 6482396
N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
CID 10204048
2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
CID 59072821
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
CID 10201418
N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
CID 160855736
N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide
CID 57055908
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 70106442
1-acetyl-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
CID 113207852
N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 18753144
N-[(4-chlorophenyl)methyl]-2-hydroxy-4-methylbenzamide
CID 25243582

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (CID 10278781) is N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is CC(C)n1cc(C(=O)NCc2ccc(Cl)cc2)c(=S)c2cc(I)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is JBJDWMDYIZXHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN2OS2/c1-10(2)22-9-14(16(24)13-7-15(20)25-18(13)22)17(23)21-8-11-3-5-12(19)6-4-11/h3-7,9-10H,8H2,1-2H3,(H,21,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 502.83 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 10278781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).