methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate

C26H32N2O5S — CID 135122932

IUPACmethyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
SMILESC#CCOC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccncc3S2(=O)=O)c1)C(C)(C)C(=O)OC
InChIInChI=1S/C26H32N2O5S/c1-7-12-33-24(26(4,5)25(29)32-6)21-9-8-19(3)22(14-21)17-28-16-18(2)13-20-10-11-27-15-23(20)34(28,30)31/h1,8-11,14-15,18,24H,12-13,16-17H2,2-6H3/t18-,24?/m0/s1
InChIKeyCJEZEIYEWZINFR-VEXWJQHLSA-N
MW484.62 g/mol
LogP3.66
Rot. Bonds7

About methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate

methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate (PubChem CID 135122932) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
PubChem CID135122932
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Namemethyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate
SMILESC#CCOC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccncc3S2(=O)=O)c1)C(C)(C)C(=O)OC
InChIInChI=1S/C26H32N2O5S/c1-7-12-33-24(26(4,5)25(29)32-6)21-9-8-19(3)22(14-21)17-28-16-18(2)13-20-10-11-27-15-23(20)34(28,30)31/h1,8-11,14-15,18,24H,12-13,16-17H2,2-6H3/t18-,24?/m0/s1
InChIKeyCJEZEIYEWZINFR-VEXWJQHLSA-N
XLogP3.66
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate (CID 135122932) is methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate is C#CCOC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccncc3S2(=O)=O)c1)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
The InChIKey is CJEZEIYEWZINFR-VEXWJQHLSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-7-12-33-24(26(4,5)25(29)32-6)21-9-8-19(3)22(14-21)17-28-16-18(2)13-20-10-11-27-15-23(20)34(28,30)31/h1,8-11,14-15,18,24H,12-13,16-17H2,2-6H3/t18-,24?/m0/s1.
What are the key properties of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate?
methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate has a molecular weight of 484.62 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]phenyl]-3-prop-2-ynoxypropanoate is sourced from PubChem (CID 135122932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).