(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H18N4O3S2 — CID 26009616

IUPAC(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H18N4O3S2/c23-20(28)16-8-13-4-1-2-5-14(13)9-26(16)18(27)10-25-12-24-21-19(22(25)29)15(11-31-21)17-6-3-7-30-17/h1-7,11-12,16H,8-10H2,(H2,23,28)/t16-/m1/s1
InChIKeyXCJCAVSZHGTJJG-MRXNPFEDSA-N
MW450.55 g/mol
LogP2.63
Rot. Bonds4

About (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 26009616) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID26009616
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H18N4O3S2/c23-20(28)16-8-13-4-1-2-5-14(13)9-26(16)18(27)10-25-12-24-21-19(22(25)29)15(11-31-21)17-6-3-7-30-17/h1-7,11-12,16H,8-10H2,(H2,23,28)/t16-/m1/s1
InChIKeyXCJCAVSZHGTJJG-MRXNPFEDSA-N
XLogP2.63
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40972142
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 119372831
3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55764409
3-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39776036
3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119483247
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8594728
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
3-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55504965
N-(3-aminopropyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 119404828
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(phenylcarbamoyl)acetamide
CID 53497696

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (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) is (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XCJCAVSZHGTJJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c23-20(28)16-8-13-4-1-2-5-14(13)9-26(16)18(27)10-25-12-24-21-19(22(25)29)15(11-31-21)17-6-3-7-30-17/h1-7,11-12,16H,8-10H2,(H2,23,28)/t16-/m1/s1.
What are the key properties of (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 26009616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).