methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate

C10H12N2O2S — CID 141413895

IUPACmethyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(S)NC2
InChIInChI=1S/C10H12N2O2S/c1-14-9(13)6-2-3-7-5-11-10(15)12-8(7)4-6/h2-4,10-12,15H,5H2,1H3
InChIKeyHDTNHZGDQQLHSB-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.20
Rot. Bonds1

About methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate

methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate (PubChem CID 141413895) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
PubChem CID141413895
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Namemethyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(S)NC2
InChIInChI=1S/C10H12N2O2S/c1-14-9(13)6-2-3-7-5-11-10(15)12-8(7)4-6/h2-4,10-12,15H,5H2,1H3
InChIKeyHDTNHZGDQQLHSB-UHFFFAOYSA-N
XLogP1.20
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 91608162
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
methyl 2-propyl-1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 86099354
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl 1-methyl-2-oxo-3,4-dihydroquinazoline-6-carboxylate
CID 156503281
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365

Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate?
The IUPAC name of methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate (CID 141413895) is methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate is COC(=O)c1ccc2c(c1)NC(S)NC2.
What is the InChIKey of methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate?
The InChIKey is HDTNHZGDQQLHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-14-9(13)6-2-3-7-5-11-10(15)12-8(7)4-6/h2-4,10-12,15H,5H2,1H3.
What are the key properties of methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate?
methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate has a molecular weight of 224.29 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate is sourced from PubChem (CID 141413895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).