N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide

C22H23ClN4O4S — CID 56943063

IUPACN-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)c3ccc(NC(=O)CCN(C)C)cc3)sc2c1
InChIInChI=1S/C22H23ClN4O4S/c1-27(2)11-10-18(28)24-14-6-4-13(5-7-14)21(29)25-26-22(30)20-19(23)16-9-8-15(31-3)12-17(16)32-20/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyXSYISBOYUNFCPV-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.53
Rot. Bonds7

About N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide

N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide (PubChem CID 56943063) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
PubChem CID56943063
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC NameN-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)c3ccc(NC(=O)CCN(C)C)cc3)sc2c1
InChIInChI=1S/C22H23ClN4O4S/c1-27(2)11-10-18(28)24-14-6-4-13(5-7-14)21(29)25-26-22(30)20-19(23)16-9-8-15(31-3)12-17(16)32-20/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyXSYISBOYUNFCPV-UHFFFAOYSA-N
XLogP3.53
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
N-[4-[[(3-chloro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71656771
N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71657141
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514088
3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 56941425
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
3-chloro-6-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 34315616
2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 71657144
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide (CID 56943063) is N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide is COc1ccc2c(Cl)c(C(=O)NNC(=O)c3ccc(NC(=O)CCN(C)C)cc3)sc2c1.
What is the InChIKey of N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide?
The InChIKey is XSYISBOYUNFCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-27(2)11-10-18(28)24-14-6-4-13(5-7-14)21(29)25-26-22(30)20-19(23)16-9-8-15(31-3)12-17(16)32-20/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,25,29)(H,26,30).
What are the key properties of N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide?
N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide has a molecular weight of 474.97 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 56943063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).