3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C21H18ClN3O3S2 — CID 17194977

IUPAC3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H18ClN3O3S2/c22-17-15-3-1-2-4-16(15)30-18(17)19(26)24-21(29)23-14-7-5-13(6-8-14)20(27)25-9-11-28-12-10-25/h1-8H,9-12H2,(H2,23,24,26,29)
InChIKeyBEKLBZBRAVVGMZ-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.15
Rot. Bonds3

About 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 17194977) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID17194977
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC Name3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H18ClN3O3S2/c22-17-15-3-1-2-4-16(15)30-18(17)19(26)24-21(29)23-14-7-5-13(6-8-14)20(27)25-9-11-28-12-10-25/h1-8H,9-12H2,(H2,23,24,26,29)
InChIKeyBEKLBZBRAVVGMZ-UHFFFAOYSA-N
XLogP4.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3-chloro-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 54858474
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
N-[4-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-3-carboxamide
CID 2971227

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 17194977) is 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BEKLBZBRAVVGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c22-17-15-3-1-2-4-16(15)30-18(17)19(26)24-21(29)23-14-7-5-13(6-8-14)20(27)25-9-11-28-12-10-25/h1-8H,9-12H2,(H2,23,24,26,29).
What are the key properties of 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17194977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).