1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea

C16H18N2O2S2 — CID 126577082

IUPAC1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea
SMILESCC(=O)c1c(NC(=O)NCc2ccsc2)sc2c1CCCC2
InChIInChI=1S/C16H18N2O2S2/c1-10(19)14-12-4-2-3-5-13(12)22-15(14)18-16(20)17-8-11-6-7-21-9-11/h6-7,9H,2-5,8H2,1H3,(H2,17,18,20)
InChIKeyNJAKUGNYXVGJOK-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.21
Rot. Bonds4

About 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea

1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea (PubChem CID 126577082) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea
PubChem CID126577082
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea
SMILESCC(=O)c1c(NC(=O)NCc2ccsc2)sc2c1CCCC2
InChIInChI=1S/C16H18N2O2S2/c1-10(19)14-12-4-2-3-5-13(12)22-15(14)18-16(20)17-8-11-6-7-21-9-11/h6-7,9H,2-5,8H2,1H3,(H2,17,18,20)
InChIKeyNJAKUGNYXVGJOK-UHFFFAOYSA-N
XLogP4.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 60765071
N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8925807
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
ethyl 2-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8611343
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
N-[(4-chlorophenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 167066146
1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea
CID 126577099
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea (CID 126577082) is 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea is CC(=O)c1c(NC(=O)NCc2ccsc2)sc2c1CCCC2.
What is the InChIKey of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea?
The InChIKey is NJAKUGNYXVGJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-10(19)14-12-4-2-3-5-13(12)22-15(14)18-16(20)17-8-11-6-7-21-9-11/h6-7,9H,2-5,8H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea?
1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea has a molecular weight of 334.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 126577082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).