1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea

C32H29Cl2N3O2S2 — CID 67849996

IUPAC1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Cl)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H29Cl2N3O2S2/c1-19-5-14-26-25(15-19)29(22-8-12-24(34)13-9-22)27(39-26)18-37(17-21-6-10-23(33)11-7-21)32(38)36-30-28(40-3)16-20(2)35-31(30)41-4/h5-16H,17-18H2,1-4H3,(H,36,38)
InChIKeyYJVTZIWYLMFCFO-UHFFFAOYSA-N
MW622.64 g/mol
LogP10.10
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea

1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea (PubChem CID 67849996) has the molecular formula C32H29Cl2N3O2S2 and a molecular weight of 622.64 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
PubChem CID67849996
Molecular FormulaC32H29Cl2N3O2S2
Molecular Weight622.64 g/mol
Exact Mass621.11
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Cl)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H29Cl2N3O2S2/c1-19-5-14-26-25(15-19)29(22-8-12-24(34)13-9-22)27(39-26)18-37(17-21-6-10-23(33)11-7-21)32(38)36-30-28(40-3)16-20(2)35-31(30)41-4/h5-16H,17-18H2,1-4H3,(H,36,38)
InChIKeyYJVTZIWYLMFCFO-UHFFFAOYSA-N
XLogP10.10
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea (CID 67849996) is 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Cl)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
The InChIKey is YJVTZIWYLMFCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O2S2/c1-19-5-14-26-25(15-19)29(22-8-12-24(34)13-9-22)27(39-26)18-37(17-21-6-10-23(33)11-7-21)32(38)36-30-28(40-3)16-20(2)35-31(30)41-4/h5-16H,17-18H2,1-4H3,(H,36,38).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea?
1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea has a molecular weight of 622.64 g/mol, XLogP of 10.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea is sourced from PubChem (CID 67849996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).