N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide

C18H24N4O2S — CID 119552100

IUPACN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide
SMILESCN(C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)C1CCNC1
InChIInChI=1S/C18H24N4O2S/c1-21(12-6-8-19-10-12)15(23)7-9-22-11-20-17-16(18(22)24)13-4-2-3-5-14(13)25-17/h11-12,19H,2-10H2,1H3
InChIKeyUPEMDSXFANVTHT-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.55
Rot. Bonds4

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

N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide (PubChem CID 119552100) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide.

Molecular Properties

Compound NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide
PubChem CID119552100
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide
SMILESCN(C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)C1CCNC1
InChIInChI=1S/C18H24N4O2S/c1-21(12-6-8-19-10-12)15(23)7-9-22-11-20-17-16(18(22)24)13-4-2-3-5-14(13)25-17/h11-12,19H,2-10H2,1H3
InChIKeyUPEMDSXFANVTHT-UHFFFAOYSA-N
XLogP1.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51264938
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287
N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119554425
N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55919008
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512028
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46647546
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 120572621
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46673552
3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 111561156
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide?
The IUPAC name of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide (CID 119552100) is N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide.
What is the SMILES notation for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide?
The canonical SMILES for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide is CN(C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)C1CCNC1.
What is the InChIKey of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide?
The InChIKey is UPEMDSXFANVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-21(12-6-8-19-10-12)15(23)7-9-22-11-20-17-16(18(22)24)13-4-2-3-5-14(13)25-17/h11-12,19H,2-10H2,1H3.
What are the key properties of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide?
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide has a molecular weight of 360.48 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide is sourced from PubChem (CID 119552100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).