N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C19H18ClN3O4S — CID 36707086

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCc1cc2c(=O)n(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)cnc2s1
InChIInChI=1S/C19H18ClN3O4S/c1-2-11-6-12-18(28-11)21-10-23(19(12)25)9-17(24)22-14-8-16-15(7-13(14)20)26-4-3-5-27-16/h6-8,10H,2-5,9H2,1H3,(H,22,24)
InChIKeyOHAOHTMGOQPECM-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.47
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 36707086) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID36707086
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCc1cc2c(=O)n(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)cnc2s1
InChIInChI=1S/C19H18ClN3O4S/c1-2-11-6-12-18(28-11)21-10-23(19(12)25)9-17(24)22-14-8-16-15(7-13(14)20)26-4-3-5-27-16/h6-8,10H,2-5,9H2,1H3,(H,22,24)
InChIKeyOHAOHTMGOQPECM-UHFFFAOYSA-N
XLogP3.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24570662
N-(2,5-dimethoxyphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1194083
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 78814974
N-(2-bicyclo[1.1.1]pentanyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 164798854
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 35380372
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4112311
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24558486
N-benzyl-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 733717
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55460415
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18203072
N-[1-(3-chlorophenyl)ethyl]-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18203142
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 75857557

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 36707086) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is CCc1cc2c(=O)n(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)cnc2s1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is OHAOHTMGOQPECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-2-11-6-12-18(28-11)21-10-23(19(12)25)9-17(24)22-14-8-16-15(7-13(14)20)26-4-3-5-27-16/h6-8,10H,2-5,9H2,1H3,(H,22,24).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 419.89 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 36707086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).