N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C18H16BrN3O3S — CID 60568825

IUPACN-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NC1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H16BrN3O3S/c19-11-1-2-15-13(9-11)14(4-7-25-15)21-16(23)3-6-22-10-20-17-12(18(22)24)5-8-26-17/h1-2,5,8-10,14H,3-4,6-7H2,(H,21,23)
InChIKeyCHLGCBVZWORCMM-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.25
Rot. Bonds4

About N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 60568825) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID60568825
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC NameN-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)NC1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H16BrN3O3S/c19-11-1-2-15-13(9-11)14(4-7-25-15)21-16(23)3-6-22-10-20-17-12(18(22)24)5-8-26-17/h1-2,5,8-10,14H,3-4,6-7H2,(H,21,23)
InChIKeyCHLGCBVZWORCMM-UHFFFAOYSA-N
XLogP3.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16619176
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017293
N-(oxolan-3-ylmethyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 53498479
N-[2-(aminomethyl)cyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119612266
N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94632810
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594757
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25495928
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470
N-(3-methylpiperidin-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 120557891
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 35249585

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 60568825) is N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)NC1CCOc2ccc(Br)cc21.
What is the InChIKey of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is CHLGCBVZWORCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-11-1-2-15-13(9-11)14(4-7-25-15)21-16(23)3-6-22-10-20-17-12(18(22)24)5-8-26-17/h1-2,5,8-10,14H,3-4,6-7H2,(H,21,23).
What are the key properties of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 434.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 60568825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).