2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid

C21H19ClN4O3S — CID 74220970

IUPAC2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCC(=O)NC(C(=O)O)c1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2CCC3)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-11(27)23-18(21(28)29)12-5-7-13(8-6-12)24-19-14-3-2-4-15(14)25-20(26-19)16-9-10-17(22)30-16/h5-10,18H,2-4H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)
InChIKeyIFQPCCOBETVESD-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.35
Rot. Bonds6

About 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 74220970) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID74220970
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCC(=O)NC(C(=O)O)c1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2CCC3)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-11(27)23-18(21(28)29)12-5-7-13(8-6-12)24-19-14-3-2-4-15(14)25-20(26-19)16-9-10-17(22)30-16/h5-10,18H,2-4H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)
InChIKeyIFQPCCOBETVESD-UHFFFAOYSA-N
XLogP4.35
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-((2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl)amino)phenyl)acetic acid
CID 15951010
N-(2,6-dichlorobenzoyl)-3-(5-{3-[6-(methylamino)pyridin-2-yl]propyl}-2-thienyl)-L-alanine
CID 23627460
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221042
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221099
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221104
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 90338511
US11401286, Example 296
CID 90338589
US11401286, Example 307
CID 74220577
2-[4-[[2-(5-chloro-2-thienyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 74220910
US11401286, Example 15
CID 74220972
US11401286, Example 20
CID 74221039

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 74220970) is 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid is CC(=O)NC(C(=O)O)c1ccc(Nc2nc(-c3ccc(Cl)s3)nc3c2CCC3)cc1.
What is the InChIKey of 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is IFQPCCOBETVESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-11(27)23-18(21(28)29)12-5-7-13(8-6-12)24-19-14-3-2-4-15(14)25-20(26-19)16-9-10-17(22)30-16/h5-10,18H,2-4H2,1H3,(H,23,27)(H,28,29)(H,24,25,26).
What are the key properties of 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 442.93 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[4-[[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 74220970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).