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

C18H15ClN4O3S2 — CID 4513458

IUPAC3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C18H15ClN4O3S2/c1-26-11-7-8-12-13(9-11)28-15(14(12)19)16(24)21-18(27)23-22-17(25)20-10-5-3-2-4-6-10/h2-9H,1H3,(H2,20,22,25)(H2,21,23,24,27)
InChIKeyXJGMTLQOTGICQD-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.90
Rot. Bonds3

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

3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4513458) has the molecular formula C18H15ClN4O3S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4513458
Molecular FormulaC18H15ClN4O3S2
Molecular Weight434.93 g/mol
Exact Mass434.03
IUPAC Name3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C18H15ClN4O3S2/c1-26-11-7-8-12-13(9-11)28-15(14(12)19)16(24)21-18(27)23-22-17(25)20-10-5-3-2-4-6-10/h2-9H,1H3,(H2,20,22,25)(H2,21,23,24,27)
InChIKeyXJGMTLQOTGICQD-UHFFFAOYSA-N
XLogP3.90
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.90
H-Bond Donors ≤ 54
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

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
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-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514088
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3401255
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide
CID 10524476
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4513458) is 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)Nc3ccccc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XJGMTLQOTGICQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S2/c1-26-11-7-8-12-13(9-11)28-15(14(12)19)16(24)21-18(27)23-22-17(25)20-10-5-3-2-4-6-10/h2-9H,1H3,(H2,20,22,25)(H2,21,23,24,27).
What are the key properties of 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 3.90, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4513458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).