CID 134800585

C21H23N3O3S2 — CID 134800585

IUPAC—
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CN([S+](=O)([O-])c2cccs2)CC3)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14(2)21-22-18-10-11-24(29(25,26)19-5-4-12-28-19)13-17(18)20(23-21)15-6-8-16(27-3)9-7-15/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeySIMJPQRDZVGLRW-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.30
Rot. Bonds5

About CID 134800585

CID 134800585 (PubChem CID 134800585) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol.

Molecular Properties

Compound NameCID 134800585
PubChem CID134800585
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name—
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CN([S+](=O)([O-])c2cccs2)CC3)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14(2)21-22-18-10-11-24(29(25,26)19-5-4-12-28-19)13-17(18)20(23-21)15-6-8-16(27-3)9-7-15/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeySIMJPQRDZVGLRW-UHFFFAOYSA-N
XLogP4.30
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 134791539
CID 134791539
CID 134793184
CID 134793184
cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 134791716
CID 134788690
CID 134788690
CID 134787498
CID 134787498
4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 134793359
1-[4-(4-fluorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 66616333
CID 134788645
CID 134788645
4-[2-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299117
4-(4-methoxyphenyl)-2-methyl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 134794013
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
CID 134790942
6-(4-methoxyphenyl)-8-methyl-2-(3-methylbutyl)-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine
CID 16758854

Frequently Asked Questions

What is the IUPAC name of CID 134800585?
The IUPAC name of CID 134800585 (CID 134800585) is not available.
What is the SMILES notation for CID 134800585?
The canonical SMILES for CID 134800585 is COc1ccc(-c2nc(C(C)C)nc3c2CN([S+](=O)([O-])c2cccs2)CC3)cc1.
What is the InChIKey of CID 134800585?
The InChIKey is SIMJPQRDZVGLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14(2)21-22-18-10-11-24(29(25,26)19-5-4-12-28-19)13-17(18)20(23-21)15-6-8-16(27-3)9-7-15/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of CID 134800585?
CID 134800585 has a molecular weight of 429.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134800585 is sourced from PubChem (CID 134800585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).