N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

C22H21N3O4S2 — CID 17104937

IUPACN-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H21N3O4S2/c1-13-6-4-7-15(19(13)29-3)20(26)25-22(30)23-14-9-10-16(17(12-14)28-2)24-21(27)18-8-5-11-31-18/h4-12H,1-3H3,(H,24,27)(H2,23,25,26,30)
InChIKeyAFDGVLUCXCUZHV-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.45
Rot. Bonds6

About N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 17104937) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID17104937
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H21N3O4S2/c1-13-6-4-7-15(19(13)29-3)20(26)25-22(30)23-14-9-10-16(17(12-14)28-2)24-21(27)18-8-5-11-31-18/h4-12H,1-3H3,(H,24,27)(H2,23,25,26,30)
InChIKeyAFDGVLUCXCUZHV-UHFFFAOYSA-N
XLogP4.45
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 22778332
N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17317061
N-[2-methoxy-4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17104933
N-[4-[(2-bromobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 1258183
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17115520
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
N-[4-(hexanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 17102328
N-[4-[(3,4-dichlorobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161499

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 17104937) is N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is AFDGVLUCXCUZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-13-6-4-7-15(19(13)29-3)20(26)25-22(30)23-14-9-10-16(17(12-14)28-2)24-21(27)18-8-5-11-31-18/h4-12H,1-3H3,(H,24,27)(H2,23,25,26,30).
What are the key properties of N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 17104937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).