1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea

C23H21ClN6O2S — CID 19085247

IUPAC1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2nnnc2CNC(=O)Nc2cccc(C)c2)s1
InChIInChI=1S/C23H21ClN6O2S/c1-3-16-12-18(21(31)17-9-4-5-10-19(17)24)22(33-16)30-20(27-28-29-30)13-25-23(32)26-15-8-6-7-14(2)11-15/h4-12H,3,13H2,1-2H3,(H2,25,26,32)
InChIKeyWQEOVMVLXDFTMO-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.80
Rot. Bonds7

About 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea

1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea (PubChem CID 19085247) has the molecular formula C23H21ClN6O2S and a molecular weight of 480.98 g/mol. Its IUPAC name is 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea
PubChem CID19085247
Molecular FormulaC23H21ClN6O2S
Molecular Weight480.98 g/mol
Exact Mass480.11
IUPAC Name1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2nnnc2CNC(=O)Nc2cccc(C)c2)s1
InChIInChI=1S/C23H21ClN6O2S/c1-3-16-12-18(21(31)17-9-4-5-10-19(17)24)22(33-16)30-20(27-28-29-30)13-25-23(32)26-15-8-6-7-14(2)11-15/h4-12H,3,13H2,1-2H3,(H2,25,26,32)
InChIKeyWQEOVMVLXDFTMO-UHFFFAOYSA-N
XLogP4.80
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
CID 19085342
1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085171
4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
CID 19085378
1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085244
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(2-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752705
3-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]benzoic acid
CID 19085310
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
1-(3-chlorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]urea
CID 110874649
3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
CID 19085349
1-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
CID 18566031
1-(3-methoxyphenyl)-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565917
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(3,4-dichlorobenzoyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752702

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea (CID 19085247) is 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea is CCc1cc(C(=O)c2ccccc2Cl)c(-n2nnnc2CNC(=O)Nc2cccc(C)c2)s1.
What is the InChIKey of 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea?
The InChIKey is WQEOVMVLXDFTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c1-3-16-12-18(21(31)17-9-4-5-10-19(17)24)22(33-16)30-20(27-28-29-30)13-25-23(32)26-15-8-6-7-14(2)11-15/h4-12H,3,13H2,1-2H3,(H2,25,26,32).
What are the key properties of 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea?
1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea has a molecular weight of 480.98 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19085247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).