3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

C25H25ClN4O4S2 — CID 4514088

IUPAC3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)sc2c1
InChIInChI=1S/C25H25ClN4O4S2/c1-34-17-11-12-18-19(13-17)36-21(20(18)26)24(33)28-25(35)30-29-23(32)15-7-9-16(10-8-15)27-22(31)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,35)
InChIKeyFNTRQDOLQPDRAP-UHFFFAOYSA-N
MW545.09 g/mol
LogP5.03
Rot. Bonds5

About 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 4514088) has the molecular formula C25H25ClN4O4S2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID4514088
Molecular FormulaC25H25ClN4O4S2
Molecular Weight545.09 g/mol
Exact Mass544.10
IUPAC Name3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)sc2c1
InChIInChI=1S/C25H25ClN4O4S2/c1-34-17-11-12-18-19(13-17)36-21(20(18)26)24(33)28-25(35)30-29-23(32)15-7-9-16(10-8-15)27-22(31)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,35)
InChIKeyFNTRQDOLQPDRAP-UHFFFAOYSA-N
XLogP5.03
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.09
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514085
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
CID 56943063

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 4514088) is 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)sc2c1.
What is the InChIKey of 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is FNTRQDOLQPDRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S2/c1-34-17-11-12-18-19(13-17)36-21(20(18)26)24(33)28-25(35)30-29-23(32)15-7-9-16(10-8-15)27-22(31)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,35).
What are the key properties of 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 545.09 g/mol, XLogP of 5.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4514088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).