4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide

C16H17N3O2S — CID 75374650

IUPAC4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)C2SCCc3ccccc32)cc1C(N)=O
InChIInChI=1S/C16H17N3O2S/c1-19-9-11(8-13(19)15(17)20)18-16(21)14-12-5-3-2-4-10(12)6-7-22-14/h2-5,8-9,14H,6-7H2,1H3,(H2,17,20)(H,18,21)
InChIKeyFYYOWAZNYQFUKK-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.09
Rot. Bonds3

About 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide

4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide (PubChem CID 75374650) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide
PubChem CID75374650
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)C2SCCc3ccccc32)cc1C(N)=O
InChIInChI=1S/C16H17N3O2S/c1-19-9-11(8-13(19)15(17)20)18-16(21)14-12-5-3-2-4-10(12)6-7-22-14/h2-5,8-9,14H,6-7H2,1H3,(H2,17,20)(H,18,21)
InChIKeyFYYOWAZNYQFUKK-UHFFFAOYSA-N
XLogP2.09
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide (CID 75374650) is 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)C2SCCc3ccccc32)cc1C(N)=O.
What is the InChIKey of 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide?
The InChIKey is FYYOWAZNYQFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-19-9-11(8-13(19)15(17)20)18-16(21)14-12-5-3-2-4-10(12)6-7-22-14/h2-5,8-9,14H,6-7H2,1H3,(H2,17,20)(H,18,21).
What are the key properties of 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide?
4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 75374650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).