(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H23N3O3S — CID 8872097

IUPAC(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1cccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C22H23N3O3S/c1-4-12-28-18-7-5-6-15(13-18)20-19(14(2)23-22(29)25-20)21(26)24-16-8-10-17(27-3)11-9-16/h4-11,13,20H,1,12H2,2-3H3,(H,24,26)(H2,23,25,29)/t20-/m0/s1
InChIKeyGCOBIMIIOOYUTK-FQEVSTJZSA-N
MW409.51 g/mol
LogP3.69
Rot. Bonds7

About (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8872097) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID8872097
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1cccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C22H23N3O3S/c1-4-12-28-18-7-5-6-15(13-18)20-19(14(2)23-22(29)25-20)21(26)24-16-8-10-17(27-3)11-9-16/h4-11,13,20H,1,12H2,2-3H3,(H,24,26)(H2,23,25,29)/t20-/m0/s1
InChIKeyGCOBIMIIOOYUTK-FQEVSTJZSA-N
XLogP3.69
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111546
4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866257
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
(4S)-N,N,6-trimethyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872214
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
(4R)-6-methyl-N-phenyl-4-(3-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7276568
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525
(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872102
(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989701
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874890

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8872097) is (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is C=CCOc1cccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is GCOBIMIIOOYUTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-12-28-18-7-5-6-15(13-18)20-19(14(2)23-22(29)25-20)21(26)24-16-8-10-17(27-3)11-9-16/h4-11,13,20H,1,12H2,2-3H3,(H,24,26)(H2,23,25,29)/t20-/m0/s1.
What are the key properties of (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8872097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).