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

C24H19FN4O3S — CID 40972142

IUPAC(3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H19FN4O3S/c25-17-7-5-14(6-8-17)18-12-33-23-21(18)24(32)28(13-27-23)11-20(30)29-10-16-4-2-1-3-15(16)9-19(29)22(26)31/h1-8,12-13,19H,9-11H2,(H2,26,31)/t19-/m1/s1
InChIKeyGIILKXARRCGUDH-LJQANCHMSA-N
MW462.51 g/mol
LogP2.70
Rot. Bonds4

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

(3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40972142) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40972142
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name(3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H19FN4O3S/c25-17-7-5-14(6-8-17)18-12-33-23-21(18)24(32)28(13-27-23)11-20(30)29-10-16-4-2-1-3-15(16)9-19(29)22(26)31/h1-8,12-13,19H,9-11H2,(H2,26,31)/t19-/m1/s1
InChIKeyGIILKXARRCGUDH-LJQANCHMSA-N
XLogP2.70
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
5-(4-fluorophenyl)-3-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 25353270
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 7729488
N-(2-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913818
N-benzyl-N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 32789194
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7732058
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
CID 27647186
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9115935
N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195140

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40972142) is (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GIILKXARRCGUDH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c25-17-7-5-14(6-8-17)18-12-33-23-21(18)24(32)28(13-27-23)11-20(30)29-10-16-4-2-1-3-15(16)9-19(29)22(26)31/h1-8,12-13,19H,9-11H2,(H2,26,31)/t19-/m1/s1.
What are the key properties of (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40972142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).