methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate

C20H16ClNO3S — CID 55804119

IUPACmethyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(c2ccccc2)c2cccc(Cl)c2)s1
InChIInChI=1S/C20H16ClNO3S/c1-25-20(24)17-11-10-16(26-17)19(23)22-18(13-6-3-2-4-7-13)14-8-5-9-15(21)12-14/h2-12,18H,1H3,(H,22,23)
InChIKeySGLMBOPJIGRFOB-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.71
Rot. Bonds5

About methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate (PubChem CID 55804119) has the molecular formula C20H16ClNO3S and a molecular weight of 385.87 g/mol. Its IUPAC name is methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate
PubChem CID55804119
Molecular FormulaC20H16ClNO3S
Molecular Weight385.87 g/mol
Exact Mass385.05
IUPAC Namemethyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(c2ccccc2)c2cccc(Cl)c2)s1
InChIInChI=1S/C20H16ClNO3S/c1-25-20(24)17-11-10-16(26-17)19(23)22-18(13-6-3-2-4-7-13)14-8-5-9-15(21)12-14/h2-12,18H,1H3,(H,22,23)
InChIKeySGLMBOPJIGRFOB-UHFFFAOYSA-N
XLogP4.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate (CID 55804119) is methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NC(c2ccccc2)c2cccc(Cl)c2)s1.
What is the InChIKey of methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is SGLMBOPJIGRFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3S/c1-25-20(24)17-11-10-16(26-17)19(23)22-18(13-6-3-2-4-7-13)14-8-5-9-15(21)12-14/h2-12,18H,1H3,(H,22,23).
What are the key properties of methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 385.87 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 55804119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).