3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide

C21H22ClN3O2S2 — CID 154353114

IUPAC3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(N)=O)c(=S)c2c(Cc3ccc(Cl)cc3)c(CN3CCOCC3)sc21
InChIInChI=1S/C21H22ClN3O2S2/c1-24-11-16(20(23)26)19(28)18-15(10-13-2-4-14(22)5-3-13)17(29-21(18)24)12-25-6-8-27-9-7-25/h2-5,11H,6-10,12H2,1H3,(H2,23,26)
InChIKeyCXHSWAOYROIBDU-UHFFFAOYSA-N
MW448.01 g/mol
LogP4.14
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide

3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (PubChem CID 154353114) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
PubChem CID154353114
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(N)=O)c(=S)c2c(Cc3ccc(Cl)cc3)c(CN3CCOCC3)sc21
InChIInChI=1S/C21H22ClN3O2S2/c1-24-11-16(20(23)26)19(28)18-15(10-13-2-4-14(22)5-3-13)17(29-21(18)24)12-25-6-8-27-9-7-25/h2-5,11H,6-10,12H2,1H3,(H2,23,26)
InChIKeyCXHSWAOYROIBDU-UHFFFAOYSA-N
XLogP4.14
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 22605733
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
CID 10279074
(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 4535496
3-chloro-N,N-bis(4-chlorophenyl)-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide
CID 141010360
N-[(4-chlorophenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)benzamide
CID 43908262
2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 154454919
[4-(morpholin-4-ylmethyl)phenyl] carbamate
CID 175493722
(2,4-dimethylphenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724237
N-(4-chlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088677
amino-[4-(morpholin-4-ylmethyl)phenyl]carbamic acid
CID 175714348

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (CID 154353114) is 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is Cn1cc(C(N)=O)c(=S)c2c(Cc3ccc(Cl)cc3)c(CN3CCOCC3)sc21.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is CXHSWAOYROIBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-24-11-16(20(23)26)19(28)18-15(10-13-2-4-14(22)5-3-13)17(29-21(18)24)12-25-6-8-27-9-7-25/h2-5,11H,6-10,12H2,1H3,(H2,23,26).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 448.01 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 154353114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).