N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide

C16H15NO3S — CID 22423035

IUPACN-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCCCNC(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIInChI=1S/C16H15NO3S/c1-2-3-8-17-15(18)13-9-11-14(21-13)10-6-4-5-7-12(10)20-16(11)19/h4-7,9H,2-3,8H2,1H3,(H,17,18)
InChIKeyMIVFJWWZYPJAQC-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.54
Rot. Bonds4

About N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide

N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 22423035) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID22423035
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCCCNC(=O)c1cc2c(=O)oc3ccccc3c2s1
InChIInChI=1S/C16H15NO3S/c1-2-3-8-17-15(18)13-9-11-14(21-13)10-6-4-5-7-12(10)20-16(11)19/h4-7,9H,2-3,8H2,1H3,(H,17,18)
InChIKeyMIVFJWWZYPJAQC-UHFFFAOYSA-N
XLogP3.54
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 22423035) is N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide is CCCCNC(=O)c1cc2c(=O)oc3ccccc3c2s1.
What is the InChIKey of N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is MIVFJWWZYPJAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-2-3-8-17-15(18)13-9-11-14(21-13)10-6-4-5-7-12(10)20-16(11)19/h4-7,9H,2-3,8H2,1H3,(H,17,18).
What are the key properties of N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 22423035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).