1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C18H19ClN2O3S — CID 7439384

IUPAC1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESC#CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC
InChIInChI=1S/C18H19ClN2O3S/c1-5-7-24-17-13(19)8-12(9-14(17)23-6-2)16-15(11(4)22)10(3)20-18(25)21-16/h1,8-9,16H,6-7H2,2-4H3,(H2,20,21,25)/t16-/m0/s1
InChIKeyHASWXSAZLTZEIT-INIZCTEOSA-N
MW378.88 g/mol
LogP3.13
Rot. Bonds6

About 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 7439384) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID7439384
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESC#CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC
InChIInChI=1S/C18H19ClN2O3S/c1-5-7-24-17-13(19)8-12(9-14(17)23-6-2)16-15(11(4)22)10(3)20-18(25)21-16/h1,8-9,16H,6-7H2,2-4H3,(H2,20,21,25)/t16-/m0/s1
InChIKeyHASWXSAZLTZEIT-INIZCTEOSA-N
XLogP3.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-Acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetic acid
CID 2962595
2-[4-(5-Acetyl-2-oxo-6-phenyl-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetic acid
CID 2943284
1-[4-(3,5-Dichloro-4-isopropoxyphenyl)-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]ethanone
CID 2959419
1-{4-[4-(Allyloxy)-3-methoxyphenyl]-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl}ethanone
CID 2962596
2-Propoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917288
Ethyl [4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetate
CID 2937930
Ethyl [4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-ethoxyphenoxy]acetate
CID 2939958
N-benzyl-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2962569
[4-(5-Acetyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidin-4-yl)-2-chloro-6-ethoxy-phenoxy]-acetic acid
CID 3152729
5-acetyl-4-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2962489
2-Ethoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2936837
5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 71816844

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 7439384) is 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is C#CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC.
What is the InChIKey of 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is HASWXSAZLTZEIT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-5-7-24-17-13(19)8-12(9-14(17)23-6-2)16-15(11(4)22)10(3)20-18(25)21-16/h1,8-9,16H,6-7H2,2-4H3,(H2,20,21,25)/t16-/m0/s1.
What are the key properties of 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 378.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 7439384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).