N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C18H20ClN3O2S2 — CID 135874125

IUPACN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@H]2CCSc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C18H20ClN3O2S2/c1-10-12(17(24)22-18(20-10)25-2)4-6-16(23)21-14-7-8-26-15-5-3-11(19)9-13(14)15/h3,5,9,14H,4,6-8H2,1-2H3,(H,21,23)(H,20,22,24)/t14-/m0/s1
InChIKeyQUDYZCWEEWLJSL-AWEZNQCLSA-N
MW409.96 g/mol
LogP3.74
Rot. Bonds5

About N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 135874125) has the molecular formula C18H20ClN3O2S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID135874125
Molecular FormulaC18H20ClN3O2S2
Molecular Weight409.96 g/mol
Exact Mass409.07
IUPAC NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@H]2CCSc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C18H20ClN3O2S2/c1-10-12(17(24)22-18(20-10)25-2)4-6-16(23)21-14-7-8-26-15-5-3-11(19)9-13(14)15/h3,5,9,14H,4,6-8H2,1-2H3,(H,21,23)(H,20,22,24)/t14-/m0/s1
InChIKeyQUDYZCWEEWLJSL-AWEZNQCLSA-N
XLogP3.74
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 154759871
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135885372
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
CID 46671847
6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 120608399
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
N-(4-bromo-2-chlorophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137288214
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 46445575
N-(3-cyclopentylpropyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137300120

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 135874125) is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)N[C@H]2CCSc3ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is QUDYZCWEEWLJSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClN3O2S2/c1-10-12(17(24)22-18(20-10)25-2)4-6-16(23)21-14-7-8-26-15-5-3-11(19)9-13(14)15/h3,5,9,14H,4,6-8H2,1-2H3,(H,21,23)(H,20,22,24)/t14-/m0/s1.
What are the key properties of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 409.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 135874125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).