ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate

C23H22N4O4S2 — CID 11838553

IUPACethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSC1=C(C#N)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C23H22N4O4S2/c1-3-31-23(30)27-18(28)13-33-22-16(12-24)20(17-10-7-11-32-17)19(14(2)25-22)21(29)26-15-8-5-4-6-9-15/h4-11,20,25H,3,13H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyCPSFLHYJUWKFAO-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.09
Rot. Bonds7

About ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate

ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate (PubChem CID 11838553) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate
PubChem CID11838553
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Nameethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSC1=C(C#N)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C23H22N4O4S2/c1-3-31-23(30)27-18(28)13-33-22-16(12-24)20(17-10-7-11-32-17)19(14(2)25-22)21(29)26-15-8-5-4-6-9-15/h4-11,20,25H,3,13H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyCPSFLHYJUWKFAO-UHFFFAOYSA-N
XLogP4.09
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate (CID 11838553) is ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSC1=C(C#N)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate?
The InChIKey is CPSFLHYJUWKFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-3-31-23(30)27-18(28)13-33-22-16(12-24)20(17-10-7-11-32-17)19(14(2)25-22)21(29)26-15-8-5-4-6-9-15/h4-11,20,25H,3,13H2,1-2H3,(H,26,29)(H,27,28,30).
What are the key properties of ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate has a molecular weight of 482.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 11838553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).