3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride

C19H27ClN4O2S — CID 119512530

IUPAC3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
SMILESCC1CCc2c(sc3nc(CCC(=O)NCC4CCCN4)[nH]c(=O)c23)C1.Cl
InChIInChI=1S/C19H26N4O2S.ClH/c1-11-4-5-13-14(9-11)26-19-17(13)18(25)22-15(23-19)6-7-16(24)21-10-12-3-2-8-20-12;/h11-12,20H,2-10H2,1H3,(H,21,24)(H,22,23,25);1H
InChIKeyXRLDGEMDIWYMPV-UHFFFAOYSA-N
MW410.97 g/mol
LogP2.33
Rot. Bonds5

About 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride (PubChem CID 119512530) has the molecular formula C19H27ClN4O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
PubChem CID119512530
Molecular FormulaC19H27ClN4O2S
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC Name3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
SMILESCC1CCc2c(sc3nc(CCC(=O)NCC4CCCN4)[nH]c(=O)c23)C1.Cl
InChIInChI=1S/C19H26N4O2S.ClH/c1-11-4-5-13-14(9-11)26-19-17(13)18(25)22-15(23-19)6-7-16(24)21-10-12-3-2-8-20-12;/h11-12,20H,2-10H2,1H3,(H,21,24)(H,22,23,25);1H
InChIKeyXRLDGEMDIWYMPV-UHFFFAOYSA-N
XLogP2.33
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120577825
N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 119507317
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide
CID 119388367
N-(3-amino-2-methylpropyl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 119996519
N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 78856485
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
CID 119574309
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
CID 78861923
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92745986
3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9405577
3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 135733151
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 9405963
7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119562162

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride (CID 119512530) is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride is CC1CCc2c(sc3nc(CCC(=O)NCC4CCCN4)[nH]c(=O)c23)C1.Cl.
What is the InChIKey of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The InChIKey is XRLDGEMDIWYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.ClH/c1-11-4-5-13-14(9-11)26-19-17(13)18(25)22-15(23-19)6-7-16(24)21-10-12-3-2-8-20-12;/h11-12,20H,2-10H2,1H3,(H,21,24)(H,22,23,25);1H.
What are the key properties of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride has a molecular weight of 410.97 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 119512530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).