1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea

C23H18N4OS2 — CID 44525389

IUPAC1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)Nc5ccsc5)cc4)s3)nc12
InChIInChI=1S/C23H18N4OS2/c1-14-3-2-4-18-21(14)27-22(26-18)20-10-9-19(30-20)15-5-7-16(8-6-15)24-23(28)25-17-11-12-29-13-17/h2-13H,1H3,(H,26,27)(H2,24,25,28)
InChIKeyXBYQYCXKVWLAON-UHFFFAOYSA-N
MW430.56 g/mol
LogP6.97
Rot. Bonds4

About 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea

1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea (PubChem CID 44525389) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea
PubChem CID44525389
Molecular FormulaC23H18N4OS2
Molecular Weight430.56 g/mol
Exact Mass430.09
IUPAC Name1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)Nc5ccsc5)cc4)s3)nc12
InChIInChI=1S/C23H18N4OS2/c1-14-3-2-4-18-21(14)27-22(26-18)20-10-9-19(30-20)15-5-7-16(8-6-15)24-23(28)25-17-11-12-29-13-17/h2-13H,1H3,(H,26,27)(H2,24,25,28)
InChIKeyXBYQYCXKVWLAON-UHFFFAOYSA-N
XLogP6.97
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea (CID 44525389) is 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea is Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)Nc5ccsc5)cc4)s3)nc12.
What is the InChIKey of 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
The InChIKey is XBYQYCXKVWLAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-14-3-2-4-18-21(14)27-22(26-18)20-10-9-19(30-20)15-5-7-16(8-6-15)24-23(28)25-17-11-12-29-13-17/h2-13H,1H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea has a molecular weight of 430.56 g/mol, XLogP of 6.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 44525389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).