10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C21H23N3O3S2 — CID 176507010

IUPAC10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCN1CC(=O)N(CC2CC2)c2sc3c(c2C1=O)CCN(C(=O)Cc1ccsc1)C3
InChIInChI=1S/C21H23N3O3S2/c1-22-11-18(26)24(9-13-2-3-13)21-19(20(22)27)15-4-6-23(10-16(15)29-21)17(25)8-14-5-7-28-12-14/h5,7,12-13H,2-4,6,8-11H2,1H3
InChIKeyCZAHMUQEYMDTPU-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.77
Rot. Bonds4

About 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 176507010) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

Compound Name10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
PubChem CID176507010
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCN1CC(=O)N(CC2CC2)c2sc3c(c2C1=O)CCN(C(=O)Cc1ccsc1)C3
InChIInChI=1S/C21H23N3O3S2/c1-22-11-18(26)24(9-13-2-3-13)21-19(20(22)27)15-4-6-23(10-16(15)29-21)17(25)8-14-5-7-28-12-14/h5,7,12-13H,2-4,6,8-11H2,1H3
InChIKeyCZAHMUQEYMDTPU-UHFFFAOYSA-N
XLogP2.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione with MolForge

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Related Compounds

10-(cyclopropylmethyl)-5-(2-hydroxybenzoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176506892
10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175643933
5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175640941
3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile
CID 176501245
5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176506156
10-(2-hydroxyethyl)-13-methyl-5-(thiophene-2-carbonyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176501869
5-(2-ethylbutanoyl)-10-(2-hydroxyethyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502628
10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176501941
10-ethyl-5-ethylsulfonyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502510
N-methyl-N-(1-methylpyrrolidin-3-yl)-6-(2-thiophen-3-ylacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166620617
1-[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone
CID 97396890
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580

Frequently Asked Questions

What is the IUPAC name of 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The IUPAC name of 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 176507010) is 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.
What is the SMILES notation for 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The canonical SMILES for 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is CN1CC(=O)N(CC2CC2)c2sc3c(c2C1=O)CCN(C(=O)Cc1ccsc1)C3.
What is the InChIKey of 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The InChIKey is CZAHMUQEYMDTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-22-11-18(26)24(9-13-2-3-13)21-19(20(22)27)15-4-6-23(10-16(15)29-21)17(25)8-14-5-7-28-12-14/h5,7,12-13H,2-4,6,8-11H2,1H3.
What are the key properties of 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 429.57 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 176507010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).