[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium

C19H24ClN4O2S+ — CID 118307311

IUPAC[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
SMILESC[N+](C)(C)C1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C19H23ClN4O2S/c1-24(2,3)13-8-9-14-15(10-13)27-18(16(14)17(21)25)23-19(26)22-12-6-4-11(20)5-7-12/h4-7,13H,8-10H2,1-3H3,(H3-,21,22,23,25,26)/p+1
InChIKeyRHUOJMYBZPNAQC-UHFFFAOYSA-O
MW407.95 g/mol
LogP3.71
Rot. Bonds4

About [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium

[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium (PubChem CID 118307311) has the molecular formula C19H24ClN4O2S+ and a molecular weight of 407.95 g/mol. Its IUPAC name is [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium.

Molecular Properties

Compound Name[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
PubChem CID118307311
Molecular FormulaC19H24ClN4O2S+
Molecular Weight407.95 g/mol
Exact Mass407.13
IUPAC Name[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
SMILESC[N+](C)(C)C1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C19H23ClN4O2S/c1-24(2,3)13-8-9-14-15(10-13)27-18(16(14)17(21)25)23-19(26)22-12-6-4-11(20)5-7-12/h4-7,13H,8-10H2,1-3H3,(H3-,21,22,23,25,26)/p+1
InChIKeyRHUOJMYBZPNAQC-UHFFFAOYSA-O
XLogP3.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 118307363
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862635
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3638419
(6R)-2-[(3-chlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1358661
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269730
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307396
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
CID 122485129
(1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 154731047

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium?
The IUPAC name of [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium (CID 118307311) is [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium.
What is the SMILES notation for [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium?
The canonical SMILES for [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium is C[N+](C)(C)C1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.
What is the InChIKey of [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium?
The InChIKey is RHUOJMYBZPNAQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN4O2S/c1-24(2,3)13-8-9-14-15(10-13)27-18(16(14)17(21)25)23-19(26)22-12-6-4-11(20)5-7-12/h4-7,13H,8-10H2,1-3H3,(H3-,21,22,23,25,26)/p+1.
What are the key properties of [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium?
[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium has a molecular weight of 407.95 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium is sourced from PubChem (CID 118307311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).