[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C28H24N2O3S — CID 2172101

IUPAC[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESC#CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C28H24N2O3S/c1-3-17-33-22-16-15-21(18-23(22)32-4-2)26-24(27(31)20-13-9-6-10-14-20)25(29-28(34)30-26)19-11-7-5-8-12-19/h1,5-16,18,26H,4,17H2,2H3,(H2,29,30,34)/t26-/m1/s1
InChIKeySRENPUNLLNQRJL-AREMUKBSSA-N
MW468.58 g/mol
LogP4.91
Rot. Bonds8

About [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 2172101) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID2172101
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC Name[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESC#CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C28H24N2O3S/c1-3-17-33-22-16-15-21(18-23(22)32-4-2)26-24(27(31)20-13-9-6-10-14-20)25(29-28(34)30-26)19-11-7-5-8-12-19/h1,5-16,18,26H,4,17H2,2H3,(H2,29,30,34)/t26-/m1/s1
InChIKeySRENPUNLLNQRJL-AREMUKBSSA-N
XLogP4.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.91
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-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5144219
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3456139
(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192703
methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541477
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291354
2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide
CID 1302579
[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 1302507
2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 19579105
[4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 19579585
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate
CID 51558480

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 2172101) is [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is C#CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OCC.
What is the InChIKey of [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is SRENPUNLLNQRJL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H24N2O3S/c1-3-17-33-22-16-15-21(18-23(22)32-4-2)26-24(27(31)20-13-9-6-10-14-20)25(29-28(34)30-26)19-11-7-5-8-12-19/h1,5-16,18,26H,4,17H2,2H3,(H2,29,30,34)/t26-/m1/s1.
What are the key properties of [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 468.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 2172101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).