methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H17N3O4S — CID 8594728

IUPACmethyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C19H17N3O4S/c1-26-19(25)15-8-12-4-2-3-5-13(12)9-22(15)16(23)10-21-11-20-17-14(18(21)24)6-7-27-17/h2-7,11,15H,8-10H2,1H3/t15-/m1/s1
InChIKeyTVWVZNRWKWHIRA-OAHLLOKOSA-N
MW383.43 g/mol
LogP1.58
Rot. Bonds3

About methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8594728) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8594728
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Namemethyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C19H17N3O4S/c1-26-19(25)15-8-12-4-2-3-5-13(12)9-22(15)16(23)10-21-11-20-17-14(18(21)24)6-7-27-17/h2-7,11,15H,8-10H2,1H3/t15-/m1/s1
InChIKeyTVWVZNRWKWHIRA-OAHLLOKOSA-N
XLogP1.58
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-2-[2-(2-oxo-1,3-thiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 99838445
methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112809935
(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26009616
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
(4R)-3-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61145121
3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 132970037
3-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120735429
3-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 94053975
methyl 5-[2-(4-oxoquinazolin-3-yl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565229
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 61410944
methyl (3S)-2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8894364
3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 55131726

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8594728) is methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is TVWVZNRWKWHIRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-26-19(25)15-8-12-4-2-3-5-13(12)9-22(15)16(23)10-21-11-20-17-14(18(21)24)6-7-27-17/h2-7,11,15H,8-10H2,1H3/t15-/m1/s1.
What are the key properties of methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8594728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).