(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C20H23N3O2S2 — CID 136676110

IUPAC(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H23N3O2S2/c1-3-4-10-26-20-22-18-17(19(25)23-20)16(14-9-8-11(2)27-14)15-12(21-18)6-5-7-13(15)24/h8-9,16H,3-7,10H2,1-2H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyQVFDFNPLCAUPDJ-INIZCTEOSA-N
MW401.56 g/mol
LogP4.60
Rot. Bonds5

About (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136676110) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136676110
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H23N3O2S2/c1-3-4-10-26-20-22-18-17(19(25)23-20)16(14-9-8-11(2)27-14)15-12(21-18)6-5-7-13(15)24/h8-9,16H,3-7,10H2,1-2H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyQVFDFNPLCAUPDJ-INIZCTEOSA-N
XLogP4.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253
(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405396
8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535167
2-butylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405417
(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768454
2-butylsulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405404
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
8,8-dimethyl-2-pentylsulfanyl-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712366

Frequently Asked Questions

What is the IUPAC name of (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 136676110) is (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CCCC1=O)N2.
What is the InChIKey of (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is QVFDFNPLCAUPDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-3-4-10-26-20-22-18-17(19(25)23-20)16(14-9-8-11(2)27-14)15-12(21-18)6-5-7-13(15)24/h8-9,16H,3-7,10H2,1-2H3,(H2,21,22,23,25)/t16-/m0/s1.
What are the key properties of (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 401.56 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136676110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).