N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C20H21N3O4S — CID 92613508

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1cnc2sc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(C)c2c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-23-10-21-19-16(20(23)25)11(2)17(28-19)18(24)22-12(3)13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyCLDSPSPBWJHIKI-LBPRGKRZSA-N
MW399.47 g/mol
LogP3.05
Rot. Bonds4

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 92613508) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID92613508
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1cnc2sc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(C)c2c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-23-10-21-19-16(20(23)25)11(2)17(28-19)18(24)22-12(3)13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyCLDSPSPBWJHIKI-LBPRGKRZSA-N
XLogP3.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 51497926
N-(3-chlorophenyl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15992768
3-ethyl-N-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5142859
5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411315
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 51272559
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55580452
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
3-ethyl-5-methyl-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23911712
N-[1-(3,4-dichlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24624748
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 41037329
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 92613508) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCn1cnc2sc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(C)c2c1=O.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CLDSPSPBWJHIKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-23-10-21-19-16(20(23)25)11(2)17(28-19)18(24)22-12(3)13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,22,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 92613508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).