N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

C15H17N3O2S2 — CID 32898598

IUPACN-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCNC(=O)CNC(=O)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C15H17N3O2S2/c1-16-12(19)8-17-14(20)13-10-4-7-21-9-11(10)22-15(13)18-5-2-3-6-18/h2-3,5-6H,4,7-9H2,1H3,(H,16,19)(H,17,20)
InChIKeyLVYIAUSJNQDUDC-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.80
Rot. Bonds4

About N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 32898598) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID32898598
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC NameN-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCNC(=O)CNC(=O)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C15H17N3O2S2/c1-16-12(19)8-17-14(20)13-10-4-7-21-9-11(10)22-15(13)18-5-2-3-6-18/h2-3,5-6H,4,7-9H2,1H3,(H,16,19)(H,17,20)
InChIKeyLVYIAUSJNQDUDC-UHFFFAOYSA-N
XLogP1.80
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 32898598) is N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is CNC(=O)CNC(=O)c1c(-n2cccc2)sc2c1CCSC2.
What is the InChIKey of N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is LVYIAUSJNQDUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-16-12(19)8-17-14(20)13-10-4-7-21-9-11(10)22-15(13)18-5-2-3-6-18/h2-3,5-6H,4,7-9H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 32898598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).