1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea

C15H18N2O2S2 — CID 154581683

IUPAC1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCC1(O)CCCc2sccc21
InChIInChI=1S/C15H18N2O2S2/c18-14(16-9-11-3-2-7-20-11)17-10-15(19)6-1-4-13-12(15)5-8-21-13/h2-3,5,7-8,19H,1,4,6,9-10H2,(H2,16,17,18)
InChIKeyOAINGKWTWCXFJO-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.83
Rot. Bonds4

About 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea

1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 154581683) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID154581683
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCC1(O)CCCc2sccc21
InChIInChI=1S/C15H18N2O2S2/c18-14(16-9-11-3-2-7-20-11)17-10-15(19)6-1-4-13-12(15)5-8-21-13/h2-3,5,7-8,19H,1,4,6,9-10H2,(H2,16,17,18)
InChIKeyOAINGKWTWCXFJO-UHFFFAOYSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea with MolForge

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Related Compounds

N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]cyclobutanecarboxamide
CID 154883914
1-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 97042716
2-chloro-6-fluoro-N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]benzamide
CID 154581663
N'-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 95984909
1-(cyclopentylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47027615
1-[(1-thiophen-3-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 86263808
1-[(2R)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)urea
CID 95982777
1-(thiophen-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81163003
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 134056877
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
1-prop-2-enyl-3-(thiophen-2-ylmethyl)urea
CID 110706901

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea (CID 154581683) is 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NCC1(O)CCCc2sccc21.
What is the InChIKey of 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is OAINGKWTWCXFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c18-14(16-9-11-3-2-7-20-11)17-10-15(19)6-1-4-13-12(15)5-8-21-13/h2-3,5,7-8,19H,1,4,6,9-10H2,(H2,16,17,18).
What are the key properties of 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 322.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 154581683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).