(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide

C16H13N3O3S2 — CID 7889298

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2sccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O3S2/c1-9(24-16-11-4-5-23-15(11)17-7-18-16)14(20)19-10-2-3-12-13(6-10)22-8-21-12/h2-7,9H,8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyMHPKULHQAVZUTB-SECBINFHSA-N
MW359.43 g/mol
LogP3.54
Rot. Bonds4

About (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide (PubChem CID 7889298) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
PubChem CID7889298
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2sccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O3S2/c1-9(24-16-11-4-5-23-15(11)17-7-18-16)14(20)19-10-2-3-12-13(6-10)22-8-21-12/h2-7,9H,8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyMHPKULHQAVZUTB-SECBINFHSA-N
XLogP3.54
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8852170
(2S)-N-(4-fluoro-3-nitrophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889386
(2R)-N-cyclopropyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889375
(2S)-N-propan-2-yl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 40764470
N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 4786218
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458641
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide (CID 7889298) is (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide is C[C@@H](Sc1ncnc2sccc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
The InChIKey is MHPKULHQAVZUTB-SECBINFHSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-9(24-16-11-4-5-23-15(11)17-7-18-16)14(20)19-10-2-3-12-13(6-10)22-8-21-12/h2-7,9H,8H2,1H3,(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide has a molecular weight of 359.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide is sourced from PubChem (CID 7889298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).