N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N4O4S2 — CID 167641846

IUPACN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC/N=C1\NS(=O)(=O)N=C1CC1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C23H30N4O4S2/c1-2-24-22-17(26-33(30,31)27-22)10-14-5-8-19-16(9-14)21(23(29)25-12-13-3-4-13)20(32-19)11-18(28)15-6-7-15/h13-15H,2-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyPGSDKNOZQVSSOV-UHFFFAOYSA-N
MW490.65 g/mol
LogP2.61
Rot. Bonds9

About N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167641846) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167641846
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC NameN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC/N=C1\NS(=O)(=O)N=C1CC1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C23H30N4O4S2/c1-2-24-22-17(26-33(30,31)27-22)10-14-5-8-19-16(9-14)21(23(29)25-12-13-3-4-13)20(32-19)11-18(28)15-6-7-15/h13-15H,2-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyPGSDKNOZQVSSOV-UHFFFAOYSA-N
XLogP2.61
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167641846) is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC/N=C1\NS(=O)(=O)N=C1CC1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PGSDKNOZQVSSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-2-24-22-17(26-33(30,31)27-22)10-14-5-8-19-16(9-14)21(23(29)25-12-13-3-4-13)20(32-19)11-18(28)15-6-7-15/h13-15H,2-12H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[(4-ethylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167641846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).