(R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol

C21H28N4O2S2 — CID 146610986

IUPAC(R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol
SMILESCN1CCc2cc(S(N)(=O)=N[C@H](O)Nc3c4c(cc5c3CCC5)CCC4)sc2C1
InChIInChI=1S/C21H28N4O2S2/c1-25-9-8-15-11-19(28-18(15)12-25)29(22,27)24-21(26)23-20-16-6-2-4-13(16)10-14-5-3-7-17(14)20/h10-11,21,23,26H,2-9,12H2,1H3,(H2,22,24,27)/t21-,29?/m1/s1
InChIKeyUDVDWNLQYOEMCI-QYWNIODHSA-N
MW432.62 g/mol
LogP2.80
Rot. Bonds4

About (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol

(R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol (PubChem CID 146610986) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol.

Molecular Properties

Compound Name(R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol
PubChem CID146610986
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC Name(R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol
SMILESCN1CCc2cc(S(N)(=O)=N[C@H](O)Nc3c4c(cc5c3CCC5)CCC4)sc2C1
InChIInChI=1S/C21H28N4O2S2/c1-25-9-8-15-11-19(28-18(15)12-25)29(22,27)24-21(26)23-20-16-6-2-4-13(16)10-14-5-3-7-17(14)20/h10-11,21,23,26H,2-9,12H2,1H3,(H2,22,24,27)/t21-,29?/m1/s1
InChIKeyUDVDWNLQYOEMCI-QYWNIODHSA-N
XLogP2.80
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
The IUPAC name of (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol (CID 146610986) is (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol.
What is the SMILES notation for (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
The canonical SMILES for (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol is CN1CCc2cc(S(N)(=O)=N[C@H](O)Nc3c4c(cc5c3CCC5)CCC4)sc2C1.
What is the InChIKey of (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
The InChIKey is UDVDWNLQYOEMCI-QYWNIODHSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-25-9-8-15-11-19(28-18(15)12-25)29(22,27)24-21(26)23-20-16-6-2-4-13(16)10-14-5-3-7-17(14)20/h10-11,21,23,26H,2-9,12H2,1H3,(H2,22,24,27)/t21-,29?/m1/s1.
What are the key properties of (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol?
(R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol has a molecular weight of 432.62 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[[amino-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-oxo-λ6-sulfanylidene]amino]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methanol is sourced from PubChem (CID 146610986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).