methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate

C24H21N3O3S — CID 135925785

IUPACmethyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCc4sccc4[C@@H]3c3ccccc3)nc2c1
InChIInChI=1S/C24H21N3O3S/c1-30-24(29)16-7-8-17-19(13-16)25-21(26-23(17)28)14-27-11-9-20-18(10-12-31-20)22(27)15-5-3-2-4-6-15/h2-8,10,12-13,22H,9,11,14H2,1H3,(H,25,26,28)/t22-/m0/s1
InChIKeyBDQNZFMFGSCUDR-QFIPXVFZSA-N
MW431.52 g/mol
LogP3.92
Rot. Bonds4

About methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate

methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate (PubChem CID 135925785) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate
PubChem CID135925785
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Namemethyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCc4sccc4[C@@H]3c3ccccc3)nc2c1
InChIInChI=1S/C24H21N3O3S/c1-30-24(29)16-7-8-17-19(13-16)25-21(26-23(17)28)14-27-11-9-20-18(10-12-31-20)22(27)15-5-3-2-4-6-15/h2-8,10,12-13,22H,9,11,14H2,1H3,(H,25,26,28)/t22-/m0/s1
InChIKeyBDQNZFMFGSCUDR-QFIPXVFZSA-N
XLogP3.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate (CID 135925785) is methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CN3CCc4sccc4[C@@H]3c3ccccc3)nc2c1.
What is the InChIKey of methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate?
The InChIKey is BDQNZFMFGSCUDR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-30-24(29)16-7-8-17-19(13-16)25-21(26-23(17)28)14-27-11-9-20-18(10-12-31-20)22(27)15-5-3-2-4-6-15/h2-8,10,12-13,22H,9,11,14H2,1H3,(H,25,26,28)/t22-/m0/s1.
What are the key properties of methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate has a molecular weight of 431.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135925785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).