1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea

C20H20ClN3OS — CID 22510591

IUPAC1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea
SMILESO=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c21-14-7-9-15(10-8-14)23-20(25)22-13-17-16-5-1-2-6-18(16)26-19(17)24-11-3-4-12-24/h3-4,7-12H,1-2,5-6,13H2,(H2,22,23,25)
InChIKeyKYGWZOYRPVXOHY-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.39
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea

1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea (PubChem CID 22510591) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea
PubChem CID22510591
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea
SMILESO=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c21-14-7-9-15(10-8-14)23-20(25)22-13-17-16-5-1-2-6-18(16)26-19(17)24-11-3-4-12-24/h3-4,7-12H,1-2,5-6,13H2,(H2,22,23,25)
InChIKeyKYGWZOYRPVXOHY-UHFFFAOYSA-N
XLogP5.39
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20907697
ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462115
N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55511475
1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20888428
ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 118462195
1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea
CID 22510306
1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine
CID 11724856
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46533257
N-[(2-chlorophenyl)methyl]-2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 20885010
tert-butyl 2-[(6-prop-2-enyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577302
4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-3-methyl-5-pyrrol-1-ylthiophene-2-carboxylic acid
CID 123324792
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
CID 126577287

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea (CID 22510591) is 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea is O=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea?
The InChIKey is KYGWZOYRPVXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-14-7-9-15(10-8-14)23-20(25)22-13-17-16-5-1-2-6-18(16)26-19(17)24-11-3-4-12-24/h3-4,7-12H,1-2,5-6,13H2,(H2,22,23,25).
What are the key properties of 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea?
1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea has a molecular weight of 385.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea is sourced from PubChem (CID 22510591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).