(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H24N4O3S — CID 1192703

IUPAC(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccn2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-3-32-18-13-12-17(15-19(18)31-2)23-21(24(30)27-20-11-7-8-14-26-20)22(28-25(33)29-23)16-9-5-4-6-10-16/h4-15,23H,3H2,1-2H3,(H,26,27,30)(H2,28,29,33)/t23-/m0/s1
InChIKeyFVBFFPZEXAXQSN-QHCPKHFHSA-N
MW460.56 g/mol
LogP4.06
Rot. Bonds7

About (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1192703) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1192703
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccn2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-3-32-18-13-12-17(15-19(18)31-2)23-21(24(30)27-20-11-7-8-14-26-20)22(28-25(33)29-23)16-9-5-4-6-10-16/h4-15,23H,3H2,1-2H3,(H,26,27,30)(H2,28,29,33)/t23-/m0/s1
InChIKeyFVBFFPZEXAXQSN-QHCPKHFHSA-N
XLogP4.06
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3456139
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5144219
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291354
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19580117
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386
(4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192731
[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 2172101
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444
methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541477

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1192703) is (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccn2)cc1OC.
What is the InChIKey of (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is FVBFFPZEXAXQSN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-32-18-13-12-17(15-19(18)31-2)23-21(24(30)27-20-11-7-8-14-26-20)22(28-25(33)29-23)16-9-5-4-6-10-16/h4-15,23H,3H2,1-2H3,(H,26,27,30)(H2,28,29,33)/t23-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1192703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).