methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

C16H16N4O3S — CID 137309525

IUPACmethyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCn1ccnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C16H16N4O3S/c1-3-20-7-6-17-16(20)24-9-13-18-12-8-10(15(22)23-2)4-5-11(12)14(21)19-13/h4-8H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyLDNIFOIEQOFUJD-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.22
Rot. Bonds5

About methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 137309525) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID137309525
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCn1ccnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C16H16N4O3S/c1-3-20-7-6-17-16(20)24-9-13-18-12-8-10(15(22)23-2)4-5-11(12)14(21)19-13/h4-8H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyLDNIFOIEQOFUJD-UHFFFAOYSA-N
XLogP2.22
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135616664
methyl 2-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136674397
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135767801
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
CID 135780451
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 137309525) is methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is CCn1ccnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is LDNIFOIEQOFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-20-7-6-17-16(20)24-9-13-18-12-8-10(15(22)23-2)4-5-11(12)14(21)19-13/h4-8H,3,9H2,1-2H3,(H,18,19,21).
What are the key properties of methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 137309525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).