(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C31H54N2O7S3 — CID 134220088

IUPAC(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)(CC)C(=O)C(C)(C)CC(C)(C)CC)cc21
InChIInChI=1S/C31H54N2O7S3/c1-13-28(7,8)19-29(9,10)27(35)31(12,15-3)40-21(6)25(34)30(11,14-2)33-43(38,39)24-18-22-23(32-16-4)17-20(5)42(36,37)26(22)41-24/h18,20-21,23,32-33H,13-17,19H2,1-12H3/t20-,21-,23-,30?,31?/m0/s1
InChIKeyDGYZPBGDCSOKLY-NJFWAFNYSA-N
MW662.98 g/mol
LogP5.98
Rot. Bonds16

About (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 134220088) has the molecular formula C31H54N2O7S3 and a molecular weight of 662.98 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID134220088
Molecular FormulaC31H54N2O7S3
Molecular Weight662.98 g/mol
Exact Mass662.31
IUPAC Name(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)(CC)C(=O)C(C)(C)CC(C)(C)CC)cc21
InChIInChI=1S/C31H54N2O7S3/c1-13-28(7,8)19-29(9,10)27(35)31(12,15-3)40-21(6)25(34)30(11,14-2)33-43(38,39)24-18-22-23(32-16-4)17-20(5)42(36,37)26(22)41-24/h18,20-21,23,32-33H,13-17,19H2,1-12H3/t20-,21-,23-,30?,31?/m0/s1
InChIKeyDGYZPBGDCSOKLY-NJFWAFNYSA-N
XLogP5.98
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.98
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 134220088) is (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)(CC)C(=O)C(C)(C)CC(C)(C)CC)cc21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is DGYZPBGDCSOKLY-NJFWAFNYSA-N. The full InChI is InChI=1S/C31H54N2O7S3/c1-13-28(7,8)19-29(9,10)27(35)31(12,15-3)40-21(6)25(34)30(11,14-2)33-43(38,39)24-18-22-23(32-16-4)17-20(5)42(36,37)26(22)41-24/h18,20-21,23,32-33H,13-17,19H2,1-12H3/t20-,21-,23-,30?,31?/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 662.98 g/mol, XLogP of 5.98, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 134220088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).