2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide

C20H26N2O4S — CID 156754773

IUPAC2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide
SMILESCC1c2c(sc(NC(=O)C3CC3)c2C(=O)NCC2CC2)CCC12OCCO2
InChIInChI=1S/C20H26N2O4S/c1-11-15-14(6-7-20(11)25-8-9-26-20)27-19(22-17(23)13-4-5-13)16(15)18(24)21-10-12-2-3-12/h11-13H,2-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyWRYCICDVYYPHGR-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.03
Rot. Bonds5

About 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide

2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide (PubChem CID 156754773) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide.

Molecular Properties

Compound Name2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide
PubChem CID156754773
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide
SMILESCC1c2c(sc(NC(=O)C3CC3)c2C(=O)NCC2CC2)CCC12OCCO2
InChIInChI=1S/C20H26N2O4S/c1-11-15-14(6-7-20(11)25-8-9-26-20)27-19(22-17(23)13-4-5-13)16(15)18(24)21-10-12-2-3-12/h11-13H,2-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyWRYCICDVYYPHGR-UHFFFAOYSA-N
XLogP3.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide with MolForge

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Related Compounds

5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696176
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
N-(oxan-4-ylmethyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68905692
(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278406
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278665
5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167628911
methyl N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamimidothioate
CID 146278892
5-[[amino-(hydroxyamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278617
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[ethylamino-(methylideneamino)methyl]-methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284227

Frequently Asked Questions

What is the IUPAC name of 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide?
The IUPAC name of 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide (CID 156754773) is 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide.
What is the SMILES notation for 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide?
The canonical SMILES for 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide is CC1c2c(sc(NC(=O)C3CC3)c2C(=O)NCC2CC2)CCC12OCCO2.
What is the InChIKey of 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide?
The InChIKey is WRYCICDVYYPHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-11-15-14(6-7-20(11)25-8-9-26-20)27-19(22-17(23)13-4-5-13)16(15)18(24)21-10-12-2-3-12/h11-13H,2-10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide?
2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxamide is sourced from PubChem (CID 156754773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).