N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide

C21H17NO3S — CID 1272914

IUPACN-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1scc2c(=O)oc3ccccc3c12
InChIInChI=1S/C21H17NO3S/c23-18(12-6-9-14-7-2-1-3-8-14)22-20-19-15-10-4-5-11-17(15)25-21(24)16(19)13-26-20/h1-5,7-8,10-11,13H,6,9,12H2,(H,22,23)
InChIKeySMRVBGUCWUURLY-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.97
Rot. Bonds5

About N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide

N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide (PubChem CID 1272914) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide
PubChem CID1272914
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC NameN-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1scc2c(=O)oc3ccccc3c12
InChIInChI=1S/C21H17NO3S/c23-18(12-6-9-14-7-2-1-3-8-14)22-20-19-15-10-4-5-11-17(15)25-21(24)16(19)13-26-20/h1-5,7-8,10-11,13H,6,9,12H2,(H,22,23)
InChIKeySMRVBGUCWUURLY-UHFFFAOYSA-N
XLogP4.97
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide?
The IUPAC name of N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide (CID 1272914) is N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide.
What is the SMILES notation for N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide?
The canonical SMILES for N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide is O=C(CCCc1ccccc1)Nc1scc2c(=O)oc3ccccc3c12.
What is the InChIKey of N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide?
The InChIKey is SMRVBGUCWUURLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-18(12-6-9-14-7-2-1-3-8-14)22-20-19-15-10-4-5-11-17(15)25-21(24)16(19)13-26-20/h1-5,7-8,10-11,13H,6,9,12H2,(H,22,23).
What are the key properties of N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide?
N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide has a molecular weight of 363.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxothieno[3,4-c]chromen-1-yl)-4-phenylbutanamide is sourced from PubChem (CID 1272914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).