2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride

C18H27ClN4O2S2 — CID 119535574

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
SMILESCc1sc2nc(CSC(C)C(=O)NCCC3CCNC3)[nH]c(=O)c2c1C.Cl
InChIInChI=1S/C18H26N4O2S2.ClH/c1-10-11(2)26-18-15(10)17(24)21-14(22-18)9-25-12(3)16(23)20-7-5-13-4-6-19-8-13;/h12-13,19H,4-9H2,1-3H3,(H,20,23)(H,21,22,24);1H
InChIKeyQSBBILRWOAIEDU-UHFFFAOYSA-N
MW431.03 g/mol
LogP2.76
Rot. Bonds7

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride (PubChem CID 119535574) has the molecular formula C18H27ClN4O2S2 and a molecular weight of 431.03 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
PubChem CID119535574
Molecular FormulaC18H27ClN4O2S2
Molecular Weight431.03 g/mol
Exact Mass430.13
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
SMILESCc1sc2nc(CSC(C)C(=O)NCCC3CCNC3)[nH]c(=O)c2c1C.Cl
InChIInChI=1S/C18H26N4O2S2.ClH/c1-10-11(2)26-18-15(10)17(24)21-14(22-18)9-25-12(3)16(23)20-7-5-13-4-6-19-8-13;/h12-13,19H,4-9H2,1-3H3,(H,20,23)(H,21,22,24);1H
InChIKeyQSBBILRWOAIEDU-UHFFFAOYSA-N
XLogP2.76
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.03
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[1-(oxolan-2-yl)ethyl]propanamide
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(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 99782976
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
CID 43004875
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide;hydrochloride
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CID 8743308
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CID 51923489
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
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2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
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(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 41412641
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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride (CID 119535574) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride is Cc1sc2nc(CSC(C)C(=O)NCCC3CCNC3)[nH]c(=O)c2c1C.Cl.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
The InChIKey is QSBBILRWOAIEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2.ClH/c1-10-11(2)26-18-15(10)17(24)21-14(22-18)9-25-12(3)16(23)20-7-5-13-4-6-19-8-13;/h12-13,19H,4-9H2,1-3H3,(H,20,23)(H,21,22,24);1H.
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride has a molecular weight of 431.03 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 119535574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).