5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile

C26H29N3OS2 — CID 134424735

IUPAC5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
SMILESC=N/C=C(\SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NSC1CC1
InChIInChI=1S/C26H29N3OS2/c1-17(2)30-25-12-7-18(13-19(25)14-27)16-31-26(15-28-3)23-6-4-5-22-21(23)10-11-24(22)29-32-20-8-9-20/h4-7,12-13,15,17,20,24,29H,3,8-11,16H2,1-2H3/b26-15-
InChIKeyFWWIDWBDQHUNTH-YSMPRRRNSA-N
MW463.67 g/mol
LogP6.67
Rot. Bonds10

About 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile

5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile (PubChem CID 134424735) has the molecular formula C26H29N3OS2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
PubChem CID134424735
Molecular FormulaC26H29N3OS2
Molecular Weight463.67 g/mol
Exact Mass463.18
IUPAC Name5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
SMILESC=N/C=C(\SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NSC1CC1
InChIInChI=1S/C26H29N3OS2/c1-17(2)30-25-12-7-18(13-19(25)14-27)16-31-26(15-28-3)23-6-4-5-22-21(23)10-11-24(22)29-32-20-8-9-20/h4-7,12-13,15,17,20,24,29H,3,8-11,16H2,1-2H3/b26-15-
InChIKeyFWWIDWBDQHUNTH-YSMPRRRNSA-N
XLogP6.67
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine
CID 134424662
(3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate
CID 123338643
5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile
CID 123311810
5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
CID 123327989
N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
CID 123690149
methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
CID 123792230
3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
CID 123934000
2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 144841118
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
CID 67194965
2-amino-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 53233547
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
CID 53233436

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile (CID 134424735) is 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile is C=N/C=C(\SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NSC1CC1.
What is the InChIKey of 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
The InChIKey is FWWIDWBDQHUNTH-YSMPRRRNSA-N. The full InChI is InChI=1S/C26H29N3OS2/c1-17(2)30-25-12-7-18(13-19(25)14-27)16-31-26(15-28-3)23-6-4-5-22-21(23)10-11-24(22)29-32-20-8-9-20/h4-7,12-13,15,17,20,24,29H,3,8-11,16H2,1-2H3/b26-15-.
What are the key properties of 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile has a molecular weight of 463.67 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 134424735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).