N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide

C20H17ClN2OS3 — CID 10113693

IUPACN-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
SMILESCCn1cc(C(=S)NCc2ccc(Cl)cc2)c(=S)c2cc(C#CCO)sc21
InChIInChI=1S/C20H17ClN2OS3/c1-2-23-12-17(19(26)22-11-13-5-7-14(21)8-6-13)18(25)16-10-15(4-3-9-24)27-20(16)23/h5-8,10,12,24H,2,9,11H2,1H3,(H,22,26)
InChIKeyIQXGEVOIAAFJAZ-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.91
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide

N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide (PubChem CID 10113693) has the molecular formula C20H17ClN2OS3 and a molecular weight of 433.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
PubChem CID10113693
Molecular FormulaC20H17ClN2OS3
Molecular Weight433.02 g/mol
Exact Mass432.02
IUPAC NameN-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
SMILESCCn1cc(C(=S)NCc2ccc(Cl)cc2)c(=S)c2cc(C#CCO)sc21
InChIInChI=1S/C20H17ClN2OS3/c1-2-23-12-17(19(26)22-11-13-5-7-14(21)8-6-13)18(25)16-10-15(4-3-9-24)27-20(16)23/h5-8,10,12,24H,2,9,11H2,1H3,(H,22,26)
InChIKeyIQXGEVOIAAFJAZ-UHFFFAOYSA-N
XLogP4.91
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
CID 10204048
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
N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10159421
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-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
CID 10278781
N-[(4-chlorophenyl)methyl]-2-iodo-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carboxamide
CID 10276372
N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
CID 10279074
4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide
CID 135964636
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide (CID 10113693) is N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide is CCn1cc(C(=S)NCc2ccc(Cl)cc2)c(=S)c2cc(C#CCO)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
The InChIKey is IQXGEVOIAAFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS3/c1-2-23-12-17(19(26)22-11-13-5-7-14(21)8-6-13)18(25)16-10-15(4-3-9-24)27-20(16)23/h5-8,10,12,24H,2,9,11H2,1H3,(H,22,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide has a molecular weight of 433.02 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide is sourced from PubChem (CID 10113693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).