propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

C28H32N2O4S2 — CID 3318459

IUPACpropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C28H32N2O4S2/c1-6-30(7-2)27(32)23-19(5)22(28(33)34-18(3)4)26(36-23)29-25(31)24(20-14-10-8-11-15-20)35-21-16-12-9-13-17-21/h8-18,24H,6-7H2,1-5H3,(H,29,31)
InChIKeyQHMLUQXKYAZUGJ-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.58
Rot. Bonds10

About propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate

propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 3318459) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID3318459
Molecular FormulaC28H32N2O4S2
Molecular Weight524.71 g/mol
Exact Mass524.18
IUPAC Namepropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C28H32N2O4S2/c1-6-30(7-2)27(32)23-19(5)22(28(33)34-18(3)4)26(36-23)29-25(31)24(20-14-10-8-11-15-20)35-21-16-12-9-13-17-21/h8-18,24H,6-7H2,1-5H3,(H,29,31)
InChIKeyQHMLUQXKYAZUGJ-UHFFFAOYSA-N
XLogP6.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 3318459) is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is QHMLUQXKYAZUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-6-30(7-2)27(32)23-19(5)22(28(33)34-18(3)4)26(36-23)29-25(31)24(20-14-10-8-11-15-20)35-21-16-12-9-13-17-21/h8-18,24H,6-7H2,1-5H3,(H,29,31).
What are the key properties of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate?
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3318459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).