(3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide

C19H24N4O3S2 — CID 8574918

IUPAC(3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCC[C@@H](C(N)=O)C2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H24N4O3S2/c1-4-7-23-18(26)15-11(2)12(3)28-17(15)21-19(23)27-10-14(24)22-8-5-6-13(9-22)16(20)25/h4,13H,1,5-10H2,2-3H3,(H2,20,25)/t13-/m1/s1
InChIKeyTXTLVULYPMZSNC-CYBMUJFWSA-N
MW420.56 g/mol
LogP2.08
Rot. Bonds6

About (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide

(3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide (PubChem CID 8574918) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
PubChem CID8574918
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name(3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCC[C@@H](C(N)=O)C2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H24N4O3S2/c1-4-7-23-18(26)15-11(2)12(3)28-17(15)21-19(23)27-10-14(24)22-8-5-6-13(9-22)16(20)25/h4,13H,1,5-10H2,2-3H3,(H2,20,25)/t13-/m1/s1
InChIKeyTXTLVULYPMZSNC-CYBMUJFWSA-N
XLogP2.08
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8574917
N-(cyclopropylcarbamoyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7885859
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498
2-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 97067184
ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 16637338
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3846960
2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide (CID 8574918) is (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide is C=CCn1c(SCC(=O)N2CCC[C@@H](C(N)=O)C2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
The InChIKey is TXTLVULYPMZSNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-4-7-23-18(26)15-11(2)12(3)28-17(15)21-19(23)27-10-14(24)22-8-5-6-13(9-22)16(20)25/h4,13H,1,5-10H2,2-3H3,(H2,20,25)/t13-/m1/s1.
What are the key properties of (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide?
(3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide is sourced from PubChem (CID 8574918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).