methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate

C19H19ClN2O4S — CID 87005816

IUPACmethyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C19H19ClN2O4S/c1-26-17(23)11-22(10-12-2-6-14(20)7-3-12)19(25)15-8-9-16(27-15)21-18(24)13-4-5-13/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,21,24)
InChIKeyNUEFLPDGJIAHRO-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.57
Rot. Bonds7

About methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate

methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate (PubChem CID 87005816) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate
PubChem CID87005816
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C19H19ClN2O4S/c1-26-17(23)11-22(10-12-2-6-14(20)7-3-12)19(25)15-8-9-16(27-15)21-18(24)13-4-5-13/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,21,24)
InChIKeyNUEFLPDGJIAHRO-UHFFFAOYSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]-methylamino]acetic acid
CID 43356222
methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate
CID 71859445
methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
CID 52655224
methyl 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942
N-[(4-chlorophenyl)methyl]-4-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 31987516
5-(cyclopropanecarbonylamino)-N-[2-(3,5-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 86848335
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 175745588
methyl 2-[(4-chlorophenyl)methyl-[(5-chlorothiophen-2-yl)methyl]amino]acetate
CID 60565308
methyl 2-[(5-acetamidothiophene-2-carbonyl)-methylamino]acetate
CID 43409771
5-(cyclopropanecarbonylamino)-N-(2,5-dichlorophenyl)thiophene-2-carboxamide
CID 17420515
N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86878356
methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate
CID 55802568

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate (CID 87005816) is methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate is COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)C2CC2)s1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate?
The InChIKey is NUEFLPDGJIAHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-26-17(23)11-22(10-12-2-6-14(20)7-3-12)19(25)15-8-9-16(27-15)21-18(24)13-4-5-13/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,21,24).
What are the key properties of methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate?
methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate has a molecular weight of 406.89 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate is sourced from PubChem (CID 87005816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).