1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C20H26N4O3S2 — CID 146618498

IUPAC1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESC[C@@H]1CC1c1cc(NC(=O)N=S(N)(=O)c2cc(C(C)(C)O)cs2)c2c(n1)CCC2
InChIInChI=1S/C20H26N4O3S2/c1-11-7-14(11)17-9-16(13-5-4-6-15(13)22-17)23-19(25)24-29(21,27)18-8-12(10-28-18)20(2,3)26/h8-11,14,26H,4-7H2,1-3H3,(H3,21,22,23,24,25,27)/t11-,14?,29?/m1/s1
InChIKeyQAOIKZUUQOPZJF-ATFUURBQSA-N
MW434.59 g/mol
LogP3.92
Rot. Bonds4

About 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618498) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146618498
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Name1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESC[C@@H]1CC1c1cc(NC(=O)N=S(N)(=O)c2cc(C(C)(C)O)cs2)c2c(n1)CCC2
InChIInChI=1S/C20H26N4O3S2/c1-11-7-14(11)17-9-16(13-5-4-6-15(13)22-17)23-19(25)24-29(21,27)18-8-12(10-28-18)20(2,3)26/h8-11,14,26H,4-7H2,1-3H3,(H3,21,22,23,24,25,27)/t11-,14?,29?/m1/s1
InChIKeyQAOIKZUUQOPZJF-ATFUURBQSA-N
XLogP3.92
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618498) is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is C[C@@H]1CC1c1cc(NC(=O)N=S(N)(=O)c2cc(C(C)(C)O)cs2)c2c(n1)CCC2.
What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is QAOIKZUUQOPZJF-ATFUURBQSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-11-7-14(11)17-9-16(13-5-4-6-15(13)22-17)23-19(25)24-29(21,27)18-8-12(10-28-18)20(2,3)26/h8-11,14,26H,4-7H2,1-3H3,(H3,21,22,23,24,25,27)/t11-,14?,29?/m1/s1.
What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 434.59 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).