2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid

C24H22ClN3O3S2 — CID 74411740

IUPAC2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
SMILESCSc1nc(Cc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2)nc(SC)c1CC(=O)O
InChIInChI=1S/C24H22ClN3O3S2/c1-32-23-19(14-22(30)31)24(33-2)28-20(27-23)13-16-5-10-18(11-6-16)26-21(29)12-7-15-3-8-17(25)9-4-15/h3-12H,13-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyLXGYAPFYEMXNTD-UHFFFAOYSA-N
MW500.05 g/mol
LogP5.44
Rot. Bonds9

About 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid

2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid (PubChem CID 74411740) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
PubChem CID74411740
Molecular FormulaC24H22ClN3O3S2
Molecular Weight500.05 g/mol
Exact Mass499.08
IUPAC Name2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
SMILESCSc1nc(Cc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2)nc(SC)c1CC(=O)O
InChIInChI=1S/C24H22ClN3O3S2/c1-32-23-19(14-22(30)31)24(33-2)28-20(27-23)13-16-5-10-18(11-6-16)26-21(29)12-7-15-3-8-17(25)9-4-15/h3-12H,13-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyLXGYAPFYEMXNTD-UHFFFAOYSA-N
XLogP5.44
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
CID 66876506
2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid
CID 91285017
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
2-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 12818880
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 59514531
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858944

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid (CID 74411740) is 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid is CSc1nc(Cc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2)nc(SC)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
The InChIKey is LXGYAPFYEMXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-32-23-19(14-22(30)31)24(33-2)28-20(27-23)13-16-5-10-18(11-6-16)26-21(29)12-7-15-3-8-17(25)9-4-15/h3-12H,13-14H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid has a molecular weight of 500.05 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 74411740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).