(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid

C16H18N4O3S — CID 56891475

IUPAC(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NC2CC2)CN(c2ncnc3sccc23)C1
InChIInChI=1S/C16H18N4O3S/c21-14(19-11-1-2-11)9-5-10(16(22)23)7-20(6-9)13-12-3-4-24-15(12)18-8-17-13/h3-4,8-11H,1-2,5-7H2,(H,19,21)(H,22,23)/t9-,10+/m1/s1
InChIKeyDQQYXTRTHHKODV-ZJUUUORDSA-N
MW346.41 g/mol
LogP1.50
Rot. Bonds4

About (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid

(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid (PubChem CID 56891475) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
PubChem CID56891475
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NC2CC2)CN(c2ncnc3sccc23)C1
InChIInChI=1S/C16H18N4O3S/c21-14(19-11-1-2-11)9-5-10(16(22)23)7-20(6-9)13-12-3-4-24-15(12)18-8-17-13/h3-4,8-11H,1-2,5-7H2,(H,19,21)(H,22,23)/t9-,10+/m1/s1
InChIKeyDQQYXTRTHHKODV-ZJUUUORDSA-N
XLogP1.50
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
N-cyclopropyl-1-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)piperidine-3-carboxamide
CID 56867201
N-tert-butyl-1-thieno[2,3-d]pyrimidin-4-ylazetidine-3-carboxamide
CID 166602336
2-(1-thieno[2,3-d]pyrimidin-4-ylazetidin-3-yl)acetic acid
CID 64616447
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 2098585
N-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)morpholine-4-carboxamide
CID 139021545
(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119369272
4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119352886
N-(4-aminophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 167778225
N-(3-methylpiperidin-4-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 120555723
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 119353221

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid (CID 56891475) is (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)NC2CC2)CN(c2ncnc3sccc23)C1.
What is the InChIKey of (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
The InChIKey is DQQYXTRTHHKODV-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-14(19-11-1-2-11)9-5-10(16(22)23)7-20(6-9)13-12-3-4-24-15(12)18-8-17-13/h3-4,8-11H,1-2,5-7H2,(H,19,21)(H,22,23)/t9-,10+/m1/s1.
What are the key properties of (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid?
(3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(cyclopropylcarbamoyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 56891475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).