1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea

C27H36N4OS — CID 92689167

IUPAC1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea
SMILESCCN1CCc2c(sc(-n3cccc3)c2[C@H](CCC(C)C)NC(=O)Nc2ccc(C)cc2)C1
InChIInChI=1S/C27H36N4OS/c1-5-30-17-14-22-24(18-30)33-26(31-15-6-7-16-31)25(22)23(13-8-19(2)3)29-27(32)28-21-11-9-20(4)10-12-21/h6-7,9-12,15-16,19,23H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/t23-/m0/s1
InChIKeyBOQXNPXCWGTCRX-QHCPKHFHSA-N
MW464.68 g/mol
LogP6.52
Rot. Bonds8

About 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea

1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea (PubChem CID 92689167) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea
PubChem CID92689167
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea
SMILESCCN1CCc2c(sc(-n3cccc3)c2[C@H](CCC(C)C)NC(=O)Nc2ccc(C)cc2)C1
InChIInChI=1S/C27H36N4OS/c1-5-30-17-14-22-24(18-30)33-26(31-15-6-7-16-31)25(22)23(13-8-19(2)3)29-27(32)28-21-11-9-20(4)10-12-21/h6-7,9-12,15-16,19,23H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/t23-/m0/s1
InChIKeyBOQXNPXCWGTCRX-QHCPKHFHSA-N
XLogP6.52
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea (CID 92689167) is 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea is CCN1CCc2c(sc(-n3cccc3)c2[C@H](CCC(C)C)NC(=O)Nc2ccc(C)cc2)C1.
What is the InChIKey of 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea?
The InChIKey is BOQXNPXCWGTCRX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-5-30-17-14-22-24(18-30)33-26(31-15-6-7-16-31)25(22)23(13-8-19(2)3)29-27(32)28-21-11-9-20(4)10-12-21/h6-7,9-12,15-16,19,23H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea?
1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea has a molecular weight of 464.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 92689167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).