3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

C15H14ClN3O3S2 — CID 4514085

IUPAC3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)C3CC3)sc2c1
InChIInChI=1S/C15H14ClN3O3S2/c1-22-8-4-5-9-10(6-8)24-12(11(9)16)14(21)17-15(23)19-18-13(20)7-2-3-7/h4-7H,2-3H2,1H3,(H,18,20)(H2,17,19,21,23)
InChIKeyIKWZIOAJLUNRME-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.61
Rot. Bonds3

About 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 4514085) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID4514085
Molecular FormulaC15H14ClN3O3S2
Molecular Weight383.88 g/mol
Exact Mass383.02
IUPAC Name3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)C3CC3)sc2c1
InChIInChI=1S/C15H14ClN3O3S2/c1-22-8-4-5-9-10(6-8)24-12(11(9)16)14(21)17-15(23)19-18-13(20)7-2-3-7/h4-7H,2-3H2,1H3,(H,18,20)(H2,17,19,21,23)
InChIKeyIKWZIOAJLUNRME-UHFFFAOYSA-N
XLogP2.61
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514088
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 2377769
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
3-chloro-6-methoxy-N'-(thiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 1013841
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923
3-chloro-6-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 34315616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 4514085) is 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)C3CC3)sc2c1.
What is the InChIKey of 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is IKWZIOAJLUNRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S2/c1-22-8-4-5-9-10(6-8)24-12(11(9)16)14(21)17-15(23)19-18-13(20)7-2-3-7/h4-7H,2-3H2,1H3,(H,18,20)(H2,17,19,21,23).
What are the key properties of 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4514085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).