N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide

C22H20N2O4S2 — CID 55790577

IUPACN-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H20N2O4S2/c25-21(24-18-11-13-30(27,28)20-6-2-1-4-17(18)20)16-9-7-15(8-10-16)14-23-22(26)19-5-3-12-29-19/h1-10,12,18H,11,13-14H2,(H,23,26)(H,24,25)
InChIKeyZESZLPQLNVPJGP-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.33
Rot. Bonds5

About N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide

N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55790577) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID55790577
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC NameN-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H20N2O4S2/c25-21(24-18-11-13-30(27,28)20-6-2-1-4-17(18)20)16-9-7-15(8-10-16)14-23-22(26)19-5-3-12-29-19/h1-10,12,18H,11,13-14H2,(H,23,26)(H,24,25)
InChIKeyZESZLPQLNVPJGP-UHFFFAOYSA-N
XLogP3.33
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide (CID 55790577) is N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide is O=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc(CNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is ZESZLPQLNVPJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c25-21(24-18-11-13-30(27,28)20-6-2-1-4-17(18)20)16-9-7-15(8-10-16)14-23-22(26)19-5-3-12-29-19/h1-10,12,18H,11,13-14H2,(H,23,26)(H,24,25).
What are the key properties of N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55790577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).