2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H21Cl2N3O2S — CID 3638419

IUPAC2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C19H21Cl2N3O2S/c1-2-3-10-4-6-12-15(8-10)27-18(16(12)17(22)25)24-19(26)23-11-5-7-13(20)14(21)9-11/h5,7,9-10H,2-4,6,8H2,1H3,(H2,22,25)(H2,23,24,26)
InChIKeyYYRNPLIMEKWSDO-UHFFFAOYSA-N
MW426.37 g/mol
LogP5.70
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3638419) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3638419
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C19H21Cl2N3O2S/c1-2-3-10-4-6-12-15(8-10)27-18(16(12)17(22)25)24-19(26)23-11-5-7-13(20)14(21)9-11/h5,7,9-10H,2-4,6,8H2,1H3,(H2,22,25)(H2,23,24,26)
InChIKeyYYRNPLIMEKWSDO-UHFFFAOYSA-N
XLogP5.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862635
(6R)-2-[(3-chlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1358661
propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4604000
(6S)-2-[(3-chlorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011933
(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219777
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663
(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222797
N-[(6S)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 40579606
N-[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 40579576
2-(4-chlorobutanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4185580
(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5097970

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3638419) is 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YYRNPLIMEKWSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-2-3-10-4-6-12-15(8-10)27-18(16(12)17(22)25)24-19(26)23-11-5-7-13(20)14(21)9-11/h5,7,9-10H,2-4,6,8H2,1H3,(H2,22,25)(H2,23,24,26).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 426.37 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3638419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).