methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate

C15H14ClNO4S — CID 2778225

IUPACmethyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)OCCCl
InChIInChI=1S/C15H14ClNO4S/c1-20-14(18)12-11(10-5-3-2-4-6-10)9-22-13(12)17-15(19)21-8-7-16/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyNFSQIHPHZKDJTI-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.99
Rot. Bonds5

About methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate

methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 2778225) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate
PubChem CID2778225
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Namemethyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)OCCCl
InChIInChI=1S/C15H14ClNO4S/c1-20-14(18)12-11(10-5-3-2-4-6-10)9-22-13(12)17-15(19)21-8-7-16/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyNFSQIHPHZKDJTI-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197466
methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3420148
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 5206052

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate (CID 2778225) is methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)OCCCl.
What is the InChIKey of methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is NFSQIHPHZKDJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-20-14(18)12-11(10-5-3-2-4-6-10)9-22-13(12)17-15(19)21-8-7-16/h2-6,9H,7-8H2,1H3,(H,17,19).
What are the key properties of methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 339.80 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2778225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).