N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide

C23H27N5O3S — CID 55864436

IUPACN-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1sc2ncn(CCC(=O)NCc3cccc(NC(=O)N4CCCC4)c3)c(=O)c2c1C
InChIInChI=1S/C23H27N5O3S/c1-15-16(2)32-21-20(15)22(30)28(14-25-21)11-8-19(29)24-13-17-6-5-7-18(12-17)26-23(31)27-9-3-4-10-27/h5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,24,29)(H,26,31)
InChIKeyASOPJEQDBRBJRN-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.41
Rot. Bonds6

About N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 55864436) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID55864436
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1sc2ncn(CCC(=O)NCc3cccc(NC(=O)N4CCCC4)c3)c(=O)c2c1C
InChIInChI=1S/C23H27N5O3S/c1-15-16(2)32-21-20(15)22(30)28(14-25-21)11-8-19(29)24-13-17-6-5-7-18(12-17)26-23(31)27-9-3-4-10-27/h5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,24,29)(H,26,31)
InChIKeyASOPJEQDBRBJRN-UHFFFAOYSA-N
XLogP3.41
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide
CID 55861943
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555
N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852
N-[(4-bromo-3-fluorophenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86868028
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148540
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 31116992
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634026
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39970656
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide
CID 55899658
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 55864436) is N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide is Cc1sc2ncn(CCC(=O)NCc3cccc(NC(=O)N4CCCC4)c3)c(=O)c2c1C.
What is the InChIKey of N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is ASOPJEQDBRBJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15-16(2)32-21-20(15)22(30)28(14-25-21)11-8-19(29)24-13-17-6-5-7-18(12-17)26-23(31)27-9-3-4-10-27/h5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,24,29)(H,26,31).
What are the key properties of N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 55864436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).