methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

C22H20N4O4S2 — CID 135521624

IUPACmethyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESC=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C22H20N4O4S2/c1-4-8-26-20(28)15-10-13(5-2)32-19(15)25-22(26)31-11-17-23-16-9-12(21(29)30-3)6-7-14(16)18(27)24-17/h4,6-7,9-10H,1,5,8,11H2,2-3H3,(H,23,24,27)
InChIKeyHKQJIGWKJAKGMB-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.52
Rot. Bonds7

About methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135521624) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135521624
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Namemethyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESC=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C22H20N4O4S2/c1-4-8-26-20(28)15-10-13(5-2)32-19(15)25-22(26)31-11-17-23-16-9-12(21(29)30-3)6-7-14(16)18(27)24-17/h4,6-7,9-10H,1,5,8,11H2,2-3H3,(H,23,24,27)
InChIKeyHKQJIGWKJAKGMB-UHFFFAOYSA-N
XLogP3.52
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135521624) is methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nc2sc(CC)cc2c1=O.
What is the InChIKey of methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is HKQJIGWKJAKGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-4-8-26-20(28)15-10-13(5-2)32-19(15)25-22(26)31-11-17-23-16-9-12(21(29)30-3)6-7-14(16)18(27)24-17/h4,6-7,9-10H,1,5,8,11H2,2-3H3,(H,23,24,27).
What are the key properties of methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135521624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).