(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C24H21N3OS — CID 1376626

IUPAC(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1
InChIInChI=1S/C24H21N3OS/c1-14-20(23(28)26-17-7-3-2-4-8-17)22(27-24(29)25-14)19-13-12-16-11-10-15-6-5-9-18(19)21(15)16/h2-9,12-13,22H,10-11H2,1H3,(H,26,28)(H2,25,27,29)/t22-/m0/s1
InChIKeyMPBIHBAUIBBLEQ-QFIPXVFZSA-N
MW399.52 g/mol
LogP4.37
Rot. Bonds3

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

(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1376626) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1376626
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1
InChIInChI=1S/C24H21N3OS/c1-14-20(23(28)26-17-7-3-2-4-8-17)22(27-24(29)25-14)19-13-12-16-11-10-15-6-5-9-18(19)21(15)16/h2-9,12-13,22H,10-11H2,1H3,(H,26,28)(H2,25,27,29)/t22-/m0/s1
InChIKeyMPBIHBAUIBBLEQ-QFIPXVFZSA-N
XLogP4.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1376625
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049705
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1356892
ethyl (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1097702
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369359
(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369356
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
4-(3-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878358
4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860411
(4R)-4-(3-chlorophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1359654
(4R)-4-(3-iodophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1360447

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1376626) is (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1.
What is the InChIKey of (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MPBIHBAUIBBLEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-14-20(23(28)26-17-7-3-2-4-8-17)22(27-24(29)25-14)19-13-12-16-11-10-15-6-5-9-18(19)21(15)16/h2-9,12-13,22H,10-11H2,1H3,(H,26,28)(H2,25,27,29)/t22-/m0/s1.
What are the key properties of (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1376626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).