N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

C17H19NO3S — CID 66869372

IUPACN-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCOCC(C)NC(=O)c1cc2c(s1)-c1ccccc1OCC2
InChIInChI=1S/C17H19NO3S/c1-11(10-20-2)18-17(19)15-9-12-7-8-21-14-6-4-3-5-13(14)16(12)22-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyMGOAHAQRKNWMKY-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.11
Rot. Bonds4

About N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 66869372) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID66869372
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCOCC(C)NC(=O)c1cc2c(s1)-c1ccccc1OCC2
InChIInChI=1S/C17H19NO3S/c1-11(10-20-2)18-17(19)15-9-12-7-8-21-14-6-4-3-5-13(14)16(12)22-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyMGOAHAQRKNWMKY-UHFFFAOYSA-N
XLogP3.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 66869372) is N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is COCC(C)NC(=O)c1cc2c(s1)-c1ccccc1OCC2.
What is the InChIKey of N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is MGOAHAQRKNWMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11(10-20-2)18-17(19)15-9-12-7-8-21-14-6-4-3-5-13(14)16(12)22-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 66869372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).